[ CAS No. 16296-72-3 ] {[proInfo.proName]}

Name: 16296-72-3|5-Bromobenzo[b]thiophene-3-carbaldehyde|97%
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SKU: A480591
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2D 3D

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Quality Control of [ 16296-72-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16296-72-3 ]

SDS Specification

Alternatived Products of [ 16296-72-3 ]

Product Details of [ 16296-72-3 ]

CAS No. :	16296-72-3	MDL No. :	MFCD00858578
Formula :	C₉H₅BrOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQLMHAYNFMAEHI-UHFFFAOYSA-N
M.W :	241.10	Pubchem ID :	7537499
Synonyms :

Calculated chemistry of [ 16296-72-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.91
TPSA :	45.31 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0409 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0471 mg/ml ; 0.000195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0171 mg/ml ; 0.000071 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Safety of [ 16296-72-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 16296-72-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 16296-72-3 ]

[ 16296-72-3 ] Synthesis Path-Downstream 1~15

1
[ 141-84-4 ]
[ 16296-72-3 ]
[ 16361-26-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium acetate In acetic acid

Reference： [1]El Shanta,M.S.; Scrowston,R.M. [Journal of the Chemical Society C: Organic, 1967, p. 2084 - 2089]
[2]Chapman,N.B. et al. [Journal of the Chemical Society C: Organic, 1970, p. 2431 - 2435]

2
[ 4923-87-9 ]
[ 4885-02-3 ]
[ 16296-72-3 ]

Yield	Reaction Conditions	Operation in experiment
	With titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	EXAMPLE 9 N-[(5-bromobenzor[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2*100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g).
	In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid. 1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).

	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	titanium tetrachloride; In 1,2-dichloro-ethane; at 20℃; for 1h;	5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield <strong>[4923-87-9]5-bromo-benzo[b]thiophene</strong>-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid. 1H NMR (DMSO-d6): delta 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).

Reference： [1]Patent: US2006/47001,2006,A1 .Location in patent: Page/Page column 14
[2]Patent: US2006/270856,2006,A1 .Location in patent: Page/Page column 4
[3]Patent: US2007/191451,2007,A1 .Location in patent: Page/Page column 13-14
[4]Patent: US2007/191449,2007,A1 .Location in patent: Page/Page column 15
[5]Patent: US2007/191453,2007,A1 .Location in patent: Page/Page column 13
[6]Patent: US2007/191459,2007,A1 .Location in patent: Page/Page column 15-16
[7]Patent: US2007/191460,2007,A1 .Location in patent: Page/Page column 20
[8]Patent: US2007/191461,2007,A1 .Location in patent: Page/Page column 16
[9]Patent: US2007/293476,2007,A1 .Location in patent: Page/Page column 15

3
[ 16296-72-3 ]
N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3*50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid. 1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).

	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 N-[(5-bromobenzo[b]thien-3-yl)methyl]-sulfamide (Compound #15) 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid.1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).
	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde With SULFAMIDE In ethanol for 72h; Heating / reflux; Stage #2: With sodium tetrahydroborate In ethanol at 20℃; for 5h;	9 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid. 1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2006/47001, 2006, A1 Location in patent: Page/Page column 14
[2]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191451, 2007, A1 Location in patent: Page/Page column 13-14
[3]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191449, 2007, A1 Location in patent: Page/Page column 15 Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191450, 2007, A1 Location in patent: Page/Page column 15 Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191452, 2007, A1 Location in patent: Page/Page column 15
[4]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191453, 2007, A1 Location in patent: Page/Page column 13
[5]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191459, 2007, A1 Location in patent: Page/Page column 15-16
[6]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191460, 2007, A1 Location in patent: Page/Page column 20
[7]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/191461, 2007, A1 Location in patent: Page/Page column 16
[8]Current Patent Assignee: JOHNSON & JOHNSON INC - US2007/293476, 2007, A1 Location in patent: Page/Page column 15

4
[ 16296-72-3 ]
C₉H₇BrN₂O₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With SULFAMIDE In ethanol for 72h; Heating / reflux;	4 5-Bromobenzothiophene (1.60 g, 7.51 mmol) and dichloromethyl methyl ether (1.29 g, 11.3 mmol) were dissolved in anhydrous 1,2-dichloroethane (75 mL). Titanium tetrachloride (2.14 g, 11.3 mmol) was added, turning the solution dark. After one hour at room temperature, the reaction was poured into a mixture of saturated aqueous NaHCO3 and ice. The mixture was stirred for about 30 minutes and then was extracted with DCM (2×100 mL). The extracts were concentrated and chromatographed (0 to 5% ethyl acetate in hexane) to yield 5-bromo-benzo[b]thiophene-3-carbaldehyde (1.32 g). The 5-bromobenzothiophene-3-carboxaldehyde (1.20 g, 4.98 mmol) and sulfamide (4.0 g, 42 mmol) were combined in anhydrous ethanol (25 mL) and heated to reflux for three days. The reaction was cooled to room temperature and sodium borohydride (0.207 g, 5.47 mmol) was added. After five hours, water (50 ml) was added and the solution was extracted with chloroform (3×50 mL). The extracts were concentrated, suspended in a minimal amount of DCM, and filtered to provide the title compound as a yellow solid. 1H NMR (DMSO-d6): δ 8.12 (1H, d, J=1.8 Hz), 7.97 (1H, d, J=8.6), 7.71 (1H, s), 7.52 (1H, dd, J=8.6, 1.9 Hz), 7.12 (1H, t, J=6.3 Hz), 6.72 (2H, s), 4.28 (2H, d, J=6.2 Hz).

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2006/270856, 2006, A1 Location in patent: Page/Page column 6

5
[ 16296-72-3 ]
[ 73183-34-3 ]
[ 1008361-79-2 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate In dimethyl sulfoxide at 80℃; for 2h; Inert atmosphere;	A flask charged with 5-bromo-benzothiophene-3-carboxaldehyde (1.0 g, 4.15 mmol), Bis(pinacolato)diboron (1.16 g, 4.56 mmol), PdCl2(dppf).CH2Cl2 (0.101 g, 0.124 mmol), potassium acetate (1.22 g, 12.44 mmol) and DMSO (25 mL) was flushed briefly with N2 and then heated to 80 degrees Celsius under N2 for 2 hours. The reaction was cooled and poured onto water and extracted with EtOAc (×2). The combined organics were washed with brine and then dried (Na2SO4), filtered and concentrated. Chromatography on silica gel using Hexanes-EtOAc afforded the title compound as an off-white solid (0.963 g, 81% yield).1H NMR (400 MHz, CDCl3) delta ppm 1.37 (s, 12H) 7.84-7.89 (m, 2H) 8.30 (s, 1H) 9.08 (s, 1H) 10.18 (s, 1H)

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - US2010/222345, 2010, A1 Location in patent: Page/Page column 99

6
[ 16296-72-3 ]
[ 619-45-4 ]
5-bromo-3-[(4-methoxycarbonylphenyl)aminomethyl]benzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	Stage #1: 5-bromobenzo[b]thiophene-3-carbaldehyde; 4-methoxycarbonyl aniline With acetic acid In ethanol; dichloromethane for 1h; Reflux; Stage #2: With sodium cyanoborohydride In ethanol at 0 - 20℃; for 1h;

Reference： [1]De Vreese, Rob; Van Steen, Nicholas; Verhaeghe, Tom; Desmet, Tom; Bougarne, Nadia; De Bosscher, Karolien; Benoy, Veronick; Haeck, Wanda; Van Den Bosch, Ludo; D'Hooghe, Matthias [Chemical Communications, 2015, vol. 51, # 48, p. 9868 - 9871]

7
[ 16296-72-3 ]
3-[(4-methoxycarbonylphenyl)aminomethyl]-5-phenylbenzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / ethanol; toluene; water / 8 h / Reflux 2.1: acetic acid / ethanol / 1 h / Reflux 2.2: 1 h / 0 - 20 °C

8
[ 16296-72-3 ]
5-bromo-3-[N-benzyl-N-(4-methoxycarbonylphenyl)aminomethyl]benzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: acetic acid / ethanol; dichloromethane / 1 h / Reflux 1.2: 1 h / 0 - 20 °C 2.1: sodium hydride; potassium iodide / N,N-dimethyl-formamide / 2.5 h / 20 °C / Inert atmosphere

9
[ 16296-72-3 ]
3-[N-benzyl-N-(4-methoxycarbonylphenyl)aminomethyl]-5-phenylbenzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / ethanol; toluene; water / 8 h / Reflux 2.1: acetic acid / ethanol / 1 h / Reflux 2.2: 1 h / 0 - 20 °C 3.1: sodium hydride; potassium iodide / N,N-dimethyl-formamide / 2.5 h / 20 °C / Inert atmosphere

10
[ 16296-72-3 ]
5-bromo-3-[(4-hydroxycarbamoylphenyl)aminomethyl]benzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: acetic acid / ethanol; dichloromethane / 1 h / Reflux 1.2: 1 h / 0 - 20 °C 2.1: hydroxylamine; potassium hydroxide / ethanol; water; methanol / 0.17 h / Reflux

11
[ 16296-72-3 ]
3-[(4-hydroxycarbamoylphenyl)aminomethyl]-5-phenylbenzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / ethanol; toluene; water / 8 h / Reflux 2.1: acetic acid / ethanol / 1 h / Reflux 2.2: 1 h / 0 - 20 °C 3.1: hydroxylamine; potassium hydroxide / ethanol; water; methanol / 0.17 h / Reflux

12
[ 16296-72-3 ]
5-bromo-3-[N-benzyl-N-(4-hydroxycarbamoylphenyl)aminomethyl]benzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: acetic acid / ethanol; dichloromethane / 1 h / Reflux 1.2: 1 h / 0 - 20 °C 2.1: sodium hydride; potassium iodide / N,N-dimethyl-formamide / 2.5 h / 20 °C / Inert atmosphere 3.1: hydroxylamine; potassium hydroxide / ethanol; water; methanol / 0.17 h / Reflux

13
[ 16296-72-3 ]
3-[N-benzyl-N-(4-hydroxycarbamoylphenyl)aminomethyl]-5-phenylbenzothiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / ethanol; toluene; water / 8 h / Reflux 2.1: acetic acid / ethanol / 1 h / Reflux 2.2: 1 h / 0 - 20 °C 3.1: sodium hydride; potassium iodide / N,N-dimethyl-formamide / 2.5 h / 20 °C / Inert atmosphere 4.1: hydroxylamine; potassium hydroxide / ethanol; water; methanol / 0.17 h / Reflux

14
[ 16296-72-3 ]
[ 98-80-6 ]
5-phenylbenzothiophene-3-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In ethanol; water; toluene for 8h; Reflux;
72%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate In ethanol; water; toluene for 8h; Inert atmosphere; Reflux;	Synthesis of 5- and 6-phenylbenzothiophene-3-carbaldehyde 4 and 10 Synthesis of 5- and 6-phenylbenzothiophene-3-carbaldehyde 4 and 10The synthesis of 5-phenylbenzothiophene-3-carbaldehyde 4 will be used as an example for the synthesis of 5- and 6-phenylbenzothiophene-3-carbaldehydes 4 and 10. 5- Bromobenzothiophene-3-carbaldehyde 3b (482 mg, 2 mmol, 1 equiv) was dissolved in toluene (15 mL) and to this solution were added an aqueous solution of sodium carbonate (7 mL, 2M) and a solution of phenylboronic acid (488 mg, 4 mmol, 2 equiv) in ethanol (7 mL). This mixture was flushed with nitrogen for 10 minutes before tetrakis(triphenylphosphine)palladium(0) (92 mg, 0.08 mmol, 0.04 equiv) was added and the reaction mixture was heated to its boiling temperature for 8 hour. The reaction mixture was poured in to brine (20 mL) and three times extracted with EtOAc (20 mL). The combined organic fraction was thereafter three times washed with brine (15 mL), dried (MgS04), filtered and evaporated under vacuum. Purification through column chromatography (Rf0.35, EtOAc/PE 1/5) yielded 5-phenylbenzothiophene-3-carbaldehyde 4 (343 mg, 1.44 mmol, 72%) as an orange powder.4: 5-phenylbenzothiophene-3-carbaldehyde 72% as orange powder; Rf0.35 (EtOAc/PE 1/5); m.p. 102°C;1H-NMR (300 MHz, CDCI3): δ = 7.36-7.41 (m, 1 H); 7.46-7.51 (m, 2H); 7.69- 7.72 (m, 3H); 7.94 (d, J = 8.3 Hz, 1 H); 8.35 and 8.92 (2 s, 2 1 H); 10.17 (s, 1 H);13C-NMR (75 MHz, CDCI3): δ = 122.7, 123.3, 125.9, 127.6, 127.7, 129.0, 135.9, 136.7, 139.5, 139.8, 140.8, 144.0 and 185.5; IR (cm"1): v = 1671 (C=0); MS (70 eV): m/z (%) = 239 (35) [M++ H]; HRMS (ESI) Anal. Calcd. for Ci5HnOS 239.0525 [M++ H] Found 239.0524.

15
[ 16296-72-3 ]
[ 16296-80-3 ]

Yield	Reaction Conditions	Operation in experiment
72%	With sodium azide; trifluorormethanesulfonic acid In acetonitrile at 20℃; for 0.5h; Inert atmosphere;	A.1.30.3 A.1 .30.3. 5-Bromobenzo[b]thiophene-3-carbonitrile A well-stirred suspension of 5-bromobenzo[b]thiophene-3-carbaldehyde (1.00 g, 4.02 mmol) and sodium azide (392 mg, 6.03 mmol) in anh. MeCN (4 mL) is treated at RT with a solution of trifluoromethanesulfonic acid (1.09 mL, 12.10 mmol) in anh. MeCN (10 mL). The RM is further stirred at RT, under nitrogen, for 0.5h. Water is then added and the mixture is filtered. The collected solid is washed with water and is thendissolved in EtOAc. The organic layer is dried over anh. MgSO4, filtered and concentrated under reduced pressure. Purification by FC (from heptane to heptane/EtOAc = 1/1) affords 5-bromobenzo[b]thiophene-3- carbonitrile as a red solid (694 mg, 72%). LC-MS B: tR = 0.97 mm; no ionization.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC; IDORSIA PHARMACEUTICALS LTD - WO2018/210988, 2018, A1 Location in patent: Page/Page column 112

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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 16296-72-3 ] {[proInfo.proName]}

Quality Control of [ 16296-72-3 ]

Related Doc. of [ 16296-72-3 ]

Product Details of [ 16296-72-3 ]

Calculated chemistry of [ 16296-72-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16296-72-3 ]

Application In Synthesis of [ 16296-72-3 ]

[ 16296-72-3 ] Synthesis Path-Downstream 1~15

Related Parent Nucleus of [ 16296-72-3 ]

Benzothiophenes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Parent Nucleus of
[ 16296-72-3 ]