[ CAS No. 66158-96-1 ] {[proInfo.proName]}

Name: 66158-96-1|(2,3-Dihydrobenzofuran-2-yl)methanol|98%
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SKU: A267964
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3d Animation Molecule Structure of 66158-96-1

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Quality Control of [ 66158-96-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66158-96-1 ]

SDS Specification

Alternatived Products of [ 66158-96-1 ]

Product Details of [ 66158-96-1 ]

CAS No. :	66158-96-1	MDL No. :	MFCD03086171
Formula :	C₉H₁₀O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITMGMSZDAOAVNO-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	2795428
Synonyms :

Calculated chemistry of [ 66158-96-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.75
TPSA :	29.46 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.75 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.44 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.808 mg/ml ; 0.00538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Safety of [ 66158-96-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 66158-96-1 ]

* 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.

Upstream synthesis route of [ 66158-96-1 ]
Downstream synthetic route of [ 66158-96-1 ]

[ 66158-96-1 ] Synthesis Path-Upstream 1~9

1
[ 66158-96-1 ]
[ 1914-60-9 ]

Yield	Reaction Conditions	Operation in experiment
77%	With 2,2,6,6-tetramethyl-piperidine-N-oxyl; sodium hypochlorite; sodium hydrogencarbonate; potassium bromide In tetrahydrofuran; water for 3 h;	To a stirred solution of 6 (119 mg, 0.792 mmol) in tetrahydrofuran (THF) and saturated NaHCO₃solution (1:1) (12 mL) was added TEMPO (2,2,6,6,-tetramethylpiperidine-1-oxyl) (24.0 mg, 0.154 mmol), ΚBr (24.0 mg, 0.202 mmol), and NaOCl aq (2.38 mL). After stirring for 3h, the reaction mixture was diluted by diethyl ether (20 mL) and acidified with 1N HCl to pH 2. The mixture was extracted with EtOAc (3 × 20 mL) and the combined extracts were dried over anhydrous Na₂SO₄. After evaporation, the product was dried in vacuo to afford the desired 2,3-dihydrobenzofuran-2-carboxylic acid (7) (100 mg, 77percent) as a yellow solid. m.p. 116 – 118 ; ¹HNMR (CDCl₃, 300 MHz) δ 7.15 (m, 2H), 6.89 (d, 1H, J = 7.7 Hz),6.88 (t, 1H, J = 7.7 Hz), 5.19 (dd,1H, J = 10.5, 7.0 Hz), 3.55 (dd, 1H, J = 15.8, 10.5 Hz), 3.37 (dd, 1H, J = 15.8, 7.0 Hz); FTIR (neat) 3391, 3049, 1047cm^-1

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 12, p. 2545 - 2549
[2] Synthesis (Germany), 2017, vol. 49, # 18, p. 4254 - 4260

2
[ 1745-81-9 ]
[ 66158-96-1 ]

Yield	Reaction Conditions	Operation in experiment
87%	Stage #1: With 3-chloro-benzenecarboperoxoic acid In dichloromethane for 6 h; Inert atmosphere Stage #2: With methanol; potassium carbonate In dichloromethane at 20℃; for 14 h; Inert atmosphere	A mixture of 2-allylphenol (5) (200 mg, 1.49 mmol), m-chloroperoxybenzoic acid (616 mg, 3.57 mmol) and dichloromethane (DCM, 30 mL) was stirred for 6 h. then K₂CO₃(617 mg, 4.47 mmol) and methanol (25 mL) was added at room temperature. After stirring for 14 h, solvent was evaporated then water (15 mL) was added. The mixture was extracted with DCM (3× 20 mL). The combined extracts were washed with brine (10 mL), dried over anhydrous Na₂SO₄ and the solvent was evaporated.Purification via flash column chromatography (EtOAc/hexane = 1:7) provided (2,3-dihydrobenzofuran-2-yl)-methanol (6) (195 mg, 87percent) as a pale yellow oil. ¹H NMR (CDCl₃, 300 MHz) δ 7.17 (d, 1H, J = 7.4Hz), 7.11 (t, 1H, J = 7.6 Hz), 6.85(t, 1H, J = 7.4 Hz), 6.79 (d, 1H, J = 7.4 Hz), 4.91 (m, 1H), 3.85 (dd, 1H,J = 12.0, 3.2 Hz), 3.74 (dd, 1H, J = 12.0, 6.3 Hz), 3.25 (dd, 1H, J = 15.5, 9.4 Hz), 3.01 (dd, 1H, J = 15.5, 7.4 Hz); FTIR (neat) 3391, 3049, 1047 cm^-1
28.4 mg	Stage #1: With 2,2,2-Trifluoroacetophenone; dihydrogen peroxide In acetonitrile; <i>tert</i>-butyl alcohol at 20℃; for 18 h; Green chemistry Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 60℃; for 1 h; Green chemistry	General procedure: The respective o-allylphenol 2 (0.40 mmol) was placed in a roundbottomed flask followed by consecutive addition of t-BuOH (0.4 mL), 2,2,2-trifluoro-1-phenylethanone (7.0 mg, 0.08 mmol), aqueous buffer solution (0.4 mL, 0.6 M K₂CO₃/4 × 10^–4 M EDTA disodium salt), MeCN (0.64 mL, 6.40 mmol), and 30percent aq H₂O₂ (1.38 mL, 6.40 mmol).The reaction mixture was left stirring for 18 h. The crude product was dried (Na₂SO₄) and the solvent was removed in vacuo. The mixture was dissolved in CH2Cl2 (1.00 mL) followed by addition of DBU (54.0mg, 0.40 mmol). The mixture was stirred for 1 h at 60 °C and then purified by flash column chromatography (40–60percent EtOAc in PE) to afford the desired product 3.

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 12, p. 2545 - 2549
[2] Advanced Synthesis and Catalysis, 2007, vol. 349, # 17-18, p. 2685 - 2689
[3] Bioorganic and medicinal chemistry letters, 1999, vol. 9, # 3, p. 401 - 406
[4] Tetrahedron Asymmetry, 2000, vol. 11, # 16, p. 3375 - 3393
[5] Synthesis (Germany), 2017, vol. 49, # 18, p. 4254 - 4260

3
[ 4265-16-1 ]
[ 66158-96-1 ]

Reference： [1] Patent: US6465467, 2002, B1,

4
[ 62826-36-2 ]
[ 67-64-1 ]
[ 66158-96-1 ]
[ 1071445-28-7 ]

Reference： [1] European Journal of Organic Chemistry, 2011, # 8, p. 1557 - 1569

5
[ 1746-13-0 ]
[ 66158-96-1 ]

Reference： [1] Synthesis (Germany), 2017, vol. 49, # 18, p. 4254 - 4260

6
[ 108-95-2 ]
[ 66158-96-1 ]

Reference： [1] Synthesis (Germany), 2017, vol. 49, # 18, p. 4254 - 4260

7
[ 141-78-6 ]
[ 1745-81-9 ]
[ 66158-96-1 ]

Reference： [1] Journal of Organic Chemistry, 1959, vol. 24, p. 11197,1199
[2] Zhurnal Obshchei Khimii, 1954, vol. 24, p. 807,810; engl. Ausg. S. 809, 811

8
[ 1745-81-9 ]
[ 64276-05-7 ]
[ 66158-96-1 ]

Reference： [1] Synlett, 2002, # 6, p. 942 - 946

9
[ 79-21-0 ]
[ 141-78-6 ]
[ 1745-81-9 ]
[ 66158-96-1 ]

Reference： [1] Journal of Organic Chemistry, 1959, vol. 24, p. 1197

[ 66158-96-1 ] Synthesis Path-Downstream 1~3

1
1-(2-acetoxy-phenyl)-3-chloro-propan-2-ol [ No CAS ]
aqueous NaOH [ No CAS ]
[ 66158-96-1 ]
[ 53491-32-0 ]
[ 4265-25-2 ]

Reference： [1]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1945,vol. 220,p. 919

2
[ 66158-96-1 ]
[ 1914-60-9 ]

Yield	Reaction Conditions	Operation in experiment
77%	With 2,2,6,6-tetramethyl-piperidine-N-oxyl; sodium hypochlorite; sodium hydrogencarbonate; potassium bromide; In tetrahydrofuran; water; for 3h;	To a stirred solution of 6 (119 mg, 0.792 mmol) in tetrahydrofuran (THF) and saturated NaHCO3 solution (1:1) (12 mL) was added TEMPO (2,2,6,6,-tetramethylpiperidine-1-oxyl) (24.0 mg, 0.154 mmol), KappaBr (24.0 mg, 0.202 mmol), and NaOCl aq (2.38 mL). After stirring for 3h, the reaction mixture was diluted by diethyl ether (20 mL) and acidified with 1N HCl to pH 2. The mixture was extracted with EtOAc (3 × 20 mL) and the combined extracts were dried over anhydrous Na2SO4. After evaporation, the product was dried in vacuo to afford the desired 2,3-dihydrobenzofuran-2-carboxylic acid (7) (100 mg, 77%) as a yellow solid. m.p. 116 - 118 ; 1HNMR (CDCl3, 300 MHz) delta 7.15 (m, 2H), 6.89 (d, 1H, J = 7.7 Hz),6.88 (t, 1H, J = 7.7 Hz), 5.19 (dd,1H, J = 10.5, 7.0 Hz), 3.55 (dd, 1H, J = 15.8, 10.5 Hz), 3.37 (dd, 1H, J = 15.8, 7.0 Hz); FTIR (neat) 3391, 3049, 1047cm-1
	With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; potassium bromide; In tetrahydrofuran; water; at 20℃; for 3h;	A solution of 3a (0.30 g, 2.00 mmol) in THF and sat. aq NaHCO3 (1:1,12 mL) was stirred at r.t. and then TEMPO (59.1 mg, 0.38 mmol) and KBr (60.7 mg, 0.51 mmol) were added. A solution of aq NaOCl (2.5% w/v, 2 mL) was introduced in the reaction mixture. The mixture was stirred at r.t. for 3 h and then transferred to a separating funnel and treated with aq 1 N NaOH (25 mL). The aqueous layer was acidified with HCl (37% w/w) to pH 1 and extracted with CH2Cl2 (3 × 20 mL), dried (Na2SO4), filtered, and concentrated in vacuo. The crude acid was used in the next step. The crude acid was added to SOCl2 (2.90 mL, 40.00 mmol) at 60 C and kept for 6 h. The reaction mixture was then concentrated in vacuo. The mixture was diluted with Et2O (2 × 5 mL) and concentrated in vacuo again. The crude acid chloride was used in the next step. To a solution of the crude acid chloride in anhyd CH2Cl2 (5 mL) was added a solution of p-nitroaniline (1.10 g, 8.00 mmol) in anhyd CH2Cl2(10 mL) and the mixture was stirred at 50 C for 72 h. The crude mixture was concentrated in vacuo and purified by flash column chromatography (20% EtOAc in PE) to afford the desired product 1d; white solid; yield: 312.3 mg (55%); mp 109-112 C.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 2545 - 2549
[2]Synthesis,2017,vol. 49,p. 4254 - 4260

3
[ 66158-96-1 ]
[ 36054-77-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With Dess-Martin periodane In dichloromethane for 1h;	1 (2,3- dihydro-1-benzofuran-2-yl)methanol (94) (51.3 mg, 0.342 mmol) in DCM was added Dess- Martin periodinane (145 mg, 0.342 mmol). After 1 h the mixture was filtered through a pad of Celite and silica gel. The volatiles of the filtrate were removed under reduced pressure to provide (95) (40.3 mg, 80%) as a colorless oil.
	Stage #1: 2-hydroxymethyl-2,3-dihydrobenzo(b)-furan With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 1h; Inert atmosphere; Stage #2: With triethylamine In dichloromethane at -78 - 20℃; Inert atmosphere;	Arthrographol Analogue 4 A solution of oxalyl chloride (0.26 g, 2.00 mmol) in anhyd CH2Cl2 (10mL) was cooled to -78 °C under an argon atmosphere and then anhyd DMSO (0.16 g, 2.00 mmol) was added dropwise. After stirring for 20 min at -78 °C, a solution of 3a (0.30 g, 2.00 mmol) in anhyd CH2Cl2 (3mL) was added to the reaction mixture. The mixture was stirred at -78 °C for 1 h and then treated with Et3N (0.21 g, 2.00 mmol) at the same temperature. The reaction mixture was allowed to reach r.t., poured into crushed ice, and the organic layer was separated. The aqueous layer was extracted with CH2Cl2 (3 × 10 mL), the combined organic layers were dried (Na2SO4), filtered, and concentrated in vacuo.The crude aldehyde was used in the next step. n-BuLi (1.6 M solution of hexane, 2.50 mL, 4.00 mmol) was added to a suspension of crotyl triphenylphosphonium bromide (2.32 g, 4.00 mmol) in anhyd THF (10 mL) at 0 °C to give an orange-red solution. After 10 min, the solution was cooled to -78 °C and a solution of the aldehyde in anhyd THF (2 mL) was added dropwise. The mixture was stirred at -78 °C for 2 h, then warmed to r.t., and quenched with H2O (5 mL). The solution was transferred to a separating funnel, diluted with H2O (15 mL), and extracted with EtOAc (3 × 20 mL). The combined organic layers were dried (Na2SO4), filtered, and concentrated in vacuo. The crude mixture was purified by flash column chromatography (10% EtOAc in PE) to afford the desired product 4 as a 1:1 mixture of cis/trans isomers; colorless oil; yield: 193.4 mg (52%).

Reference： [1]Current Patent Assignee: UNIVERSITY OF ALBERTA - WO2022/133588, 2022, A1 Location in patent: Paragraph 00224; 00403-00404
[2]Triandafillidi, Ierasia; Sideri, Ioanna K.; Tzaras, Dimitrios Ioannis; Spiliopoulou, Nikoleta; Kokotos, Christoforos G. [Synthesis, 2017, vol. 49, # 18, p. 4254 - 4260]

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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. 66158-96-1 ] {[proInfo.proName]}

Quality Control of [ 66158-96-1 ]

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[ 66158-96-1 ] Synthesis Path-Upstream 1~9

[ 66158-96-1 ] Synthesis Path-Downstream 1~3

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Alcohols

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Benzofurans

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[ 66158-96-1 ]

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[ 66158-96-1 ]