[ CAS No. 14704-31-5 ] {[proInfo.proName]}

Name: 14704-31-5|3-Phenylbenzyl bromide|97%
Brand: Ambeed
SKU: A427979
Price: 25.0 USD
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Quality Control of [ 14704-31-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 14704-31-5 ]

SDS Specification

Alternatived Products of [ 14704-31-5 ]

Product Details of [ 14704-31-5 ]

CAS No. :	14704-31-5	MDL No. :	MFCD03452790
Formula :	C₁₃H₁₁Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTFPTPXBTIUISM-UHFFFAOYSA-N
M.W :	247.13	Pubchem ID :	3864405
Synonyms :

Calculated chemistry of [ 14704-31-5 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.71
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00331 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00798 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000165 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Safety of [ 14704-31-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273	UN#:	3261
Hazard Statements:	H302-H314-H410	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 14704-31-5 ]

* 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 [ 14704-31-5 ]
Downstream synthetic route of [ 14704-31-5 ]

[ 14704-31-5 ] Synthesis Path-Upstream 1~9

1
[ 643-93-6 ]
[ 14704-31-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 1, p. 15 - 30
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 11, p. 1955 - 1965
[3] Journal of the Indian Chemical Society, 1930, vol. 7, p. 95,109
[4] Journal of the Chemical Society, 1933, p. 37,39
[5] Annales de Chimie (Cachan, France), 1888, vol. <6> 15, p. 242[6] Bulletin de la Societe Chimique de France, 1888, vol. <2> 49, p. 98
[7] Chemische Berichte, 1975, vol. 108, p. 2448 - 2464
[8] Journal of the American Chemical Society, 1981, vol. 103, # 5, p. 1213 - 1214
[9] Journal of the American Chemical Society, 1967, vol. 89, # 10, p. 2348 - 2356
[10] Journal of Medicinal Chemistry, 1982, vol. 25, # 10, p. 1204 - 1208
[11] Tetrahedron, 1998, vol. 54, # 9, p. 1691 - 1714
[12] Patent: US5780498, 1998, A,

2
[ 103668-94-6 ]
[ 14704-31-5 ]

Reference： [1] Journal of Organic Chemistry, 1986, vol. 51, # 20, p. 3878 - 3881

3
[ 69605-90-9 ]
[ 14704-31-5 ]

Reference： [1] Patent: US5521192, 1996, A,

4
[ 69605-90-9 ]
[ 7789-60-8 ]
[ 14704-31-5 ]

Reference： [1] Patent: US6489487, 2002, B1,

5
[ 103668-90-2 ]
[ 14704-31-5 ]

Reference： [1] Journal of Organic Chemistry, 1986, vol. 51, # 20, p. 3878 - 3881

6
[ 2113-57-7 ]
[ 14704-31-5 ]

Reference： [1] Patent: US6489487, 2002, B1,

7
[ 1204-60-0 ]
[ 14704-31-5 ]

Reference： [1] Patent: US6489487, 2002, B1,

8
[ 92-52-4 ]
[ 14704-31-5 ]

Reference： [1] Annales de Chimie (Cachan, France), 1888, vol. <6> 15, p. 242[2] Bulletin de la Societe Chimique de France, 1888, vol. <2> 49, p. 98

9
[ 643-93-6 ]
[ 7726-95-6 ]
[ 14704-31-5 ]

Reference： [1] Annales de Chimie (Cachan, France), 1888, vol. <6> 15, p. 242[2] Bulletin de la Societe Chimique de France, 1888, vol. <2> 49, p. 98

[ 14704-31-5 ] Synthesis Path-Downstream 1~88

1
[ 643-93-6 ]
[ 14704-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane;	Example 56 A mixture of 3-methylbiphenyl (5.23 g, 31.1 mmol), N-bromosuccinimide (5.56 g, 31.2 mmol), benzoyl peroxide (135 mg, 0.56 mmol), and carbon tetrachloride (150 ml) is refluxed for 17 h. The mixture is concentrated in vacuo and the residue is purified by flash column chromatography (hexane) to give 3-phenylbenzyl bromide.

Reference： [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 15 - 30
[2]Journal of Medicinal Chemistry,1995,vol. 38,p. 1955 - 1965
[3]Journal of the Indian Chemical Society,1930,vol. 7,p. 95,109
[4]Annales de Chimie (Cachan, France),1888,vol. <6> 15,p. 242
Bulletin de la Societe Chimique de France,1888,vol. <2> 49,p. 98
[5]Chemische Berichte,1975,vol. 108,p. 2448 - 2464
[6]Journal of the American Chemical Society,1967,vol. 89,p. 2348 - 2356
[7]Journal of Medicinal Chemistry,1982,vol. 25,p. 1204 - 1208
[8]Tetrahedron,1998,vol. 54,p. 1691 - 1714
[9]Patent: US5780498,1998,A

2
[ 14704-31-5 ]
[ 1074-82-4 ]
[ 858443-07-9 ]

Reference： [1]Journal of the Chemical Society,1933,p. 37,39

3
[ 14704-31-5 ]
[ 75-50-3 ]
trimethyl-(3-phenyl-benzyl)-ammonium; picrate [ No CAS ]

Reference： [1]Journal of the Indian Chemical Society,1930,vol. 7,p. 95,109

4
[ 14704-31-5 ]
[ 865-47-4 ]
[ 56636-85-2 ]

Reference： [1]Chemische Berichte,1975,vol. 108,p. 2448 - 2464

5
[ 14704-31-5 ]
[ 143-33-9 ]
[ 51780-76-8 ]

Reference： [1]Chemische Berichte,1975,vol. 108,p. 2448 - 2464
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 6128 - 6139

6
[ 14704-31-5 ]
[ 127-08-2 ]
[ 82804-36-2 ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 1204 - 1208

7
[ 14704-31-5 ]
[ 1204-60-0 ]

Reference： [1]Journal of the American Chemical Society,1981,vol. 103,p. 1213 - 1214
[2]Journal of Medicinal Chemistry,1982,vol. 25,p. 1204 - 1208

8
[ 103668-94-6 ]
[ 14704-31-5 ]

Reference： [1]Journal of Organic Chemistry,1986,vol. 51,p. 3878 - 3881

9
[ 14704-31-5 ]
[ 23978-55-4 ]
N,N'-Bis((biphenyl-3-yl)methyl)diaza-18-crown-6 [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 4389 - 4397

10
[ 14704-31-5 ]
[ 122-52-1 ]
Biphenyl-3-ylmethyl-methoxymethyl-phosphinic acid ethyl ester [ No CAS ]

Reference： [1]Il Farmaco,1989,vol. 44,p. 1167 - 1191

11
[ 14704-31-5 ]
[ 119838-44-7 ]
1,1-dimethylethyl (2R)-trans-5-(<1,1'-biphenyl>-3-ylmethyl)-2-(1,1-dimethylethyl)-3-methyl-4-oxo-1-imidazolidinecarboxylate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 1955 - 1965

12
[ 14704-31-5 ]
[ 119838-38-9 ]
[ 1027167-32-3 ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 1955 - 1965

13
[ 14704-31-5 ]
[ 121-45-9 ]
[ 203245-98-1 ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 1691 - 1714

14
[ 14704-31-5 ]
Sodium; biphenyl-3-yl-methanesulfonate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 3275 - 3280

15
[ 5452-35-7 ]
[ 14704-31-5 ]
[ 179055-72-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 15 - 30

16
[ 14704-31-5 ]
[ 189163-64-2 ]
2-(biphenyl-3-ylmethyl-hydroxy-phosphinoylmethyl)-4-methyl-pentanoic acid benzyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 127 - 132

17
[ 643-93-6 ]
[ 7726-95-6 ]
[ 14704-31-5 ]

Reference： [1]Annales de Chimie (Cachan, France),1888,vol. <6> 15,p. 242
Bulletin de la Societe Chimique de France,1888,vol. <2> 49,p. 98

20
[ 492-41-1 ]
[ 14704-31-5 ]
NH-3-phenylbenzyl-(1R,2S)-norephedrine [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,1999,p. 2335 - 2341

21
[ 14704-31-5 ]
[ 250281-27-7 ]
1-Biphenyl-3-ylmethyl-2,2-dioxo-2,3-dihydro-1H-2λ⁶-benzo[4,5]thieno[3,2-c][1,2,6]thiadiazin-4-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 683 - 689

22
[ 14704-31-5 ]
[ 144978-12-1 ]
(2R,4S)-4-Biphenyl-3-ylmethyl-5-oxo-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 4559 - 4570

23
[ 6892-68-8 ]
[ 138-59-0 ]
[ 35661-39-3 ]
[ 14704-31-5 ]
(1R,2S,3S,4S,5R)-2-[4-(Biphenyl-3-ylmethylsulfanyl)-2,3-dihydroxy-butylsulfanyl]-3,4,5-trihydroxy-cyclohexanecarboxylic acid ((S)-1-carbamoyl-ethyl)-amide [ No CAS ]