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2-Cyanobenzyl bromide
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Name

2-Cyanobenzyl bromide

 EINECS 231-555-8
CAS No. 22115-41-9 Density 1.51g/cm3
PSA 23.79000 LogP 2.45318
Solubility Slightly soluble in water Melting Point 72-74 °C(lit.)
Formula C8H6BrN Boiling Point 264.6 °C at 760 mmHg
Molecular Weight 196.046 Flash Point 113.8 °C
Transport Information UN 3261 8/PG 2 Appearance White to light yellow crystal powder
Safety 26-36/37/39-45-28A Risk Codes 34
Molecular Structure Molecular Structure of 22115-41-9 (2-Cyanobenzyl bromide) Hazard Symbols CorrosiveC
Synonyms

o-Tolunitrile,a-bromo- (8CI);(2-Cyanophenyl)methyl bromide;1-(Bromomethyl)-2-cyanobenzene;2-(Bromomethyl)benzonitrile;2-Cyano-a-bromotoluene;2-Cyanobenzyl bromide;o-(Bromomethyl)benzonitrile;o-Cyanobenzyl bromide;a-Bromo-2-cyanotoluene;a-Bromo-o-tolunitrile;a-Bromo-o-toluonitrile;

Article Data 22

2-Cyanobenzyl bromide Synthetic route

529-19-1

2-Methylbenzonitrile

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reflux;98%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 90℃; for 2h;80%
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane at 80 - 90℃; for 5.08333h; Inert atmosphere;69%

C14H21NOSi

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
With phosphorus tribromide In dichloromethane at 40℃; for 8h; Time;93%
557-21-1

dicyanozinc

3433-80-5

1-Bromo-2-bromomethyl-benzene

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 1,2-Ph2-3,4-bis(2,4,6-(t-Bu)3-phenylphophinidene)cyclobutene; zinc In various solvent(s) at 100℃; for 16h;60%

bicyclo[4.2.0]octa-1(6),2,4-trien-7-one O-(4-(trifluoromethyl)benzoyl) oxime

A

2-cyanobenzyl 4-(trifluoromethyl)benzoate

B

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
With carbon tetrabromide; N,N,N',N'',N'''-pentamethyldiethylenetriamine; tetrabutylammomium bromide; copper(I) bromide In N,N-dimethyl-formamide at 20℃; for 12h; Schlenk technique; Inert atmosphere;A 52%
B 13%
529-19-1

2-Methylbenzonitrile

A

655-63-0

2-(dibromomethyl)benzonitrile

B

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
at 150 - 200℃; bei der Bromierung im Sonnenlicht;

2-cyanobenzylselenocyanate

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
With hydrogen bromide at 100℃; im Druckrohr;

2-cyanobenzylselenocyanate

A

2-selanylmethyl-benzonitrile; hydrobromide

B

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
With hydrogen bromide at 100℃; im geschlossenen Rohr;
529-19-1

2-Methylbenzonitrile

7726-95-6

bromine

22115-41-9

2-(bromomethyl)benzonitrile

2-cyanobenzylselenocyanate

10035-10-6, 12258-64-9

hydrogen bromide

A

22115-41-9

2-(bromomethyl)benzonitrile

B

hydrobromide of pseudoselenophthalimidein/e

hydrobromide of pseudoselenophthalimidein/e

Conditions
ConditionsYield
at 100℃; im Druckrohr;
612-13-5

2-cyanobenzyl chloride

22115-41-9

2-(bromomethyl)benzonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: alcohol
2: fuming hydrobromic acid / 100 °C / im Druckrohr
View Scheme
Multi-step reaction with 2 steps
1: alcohol
2: fuming hydrobromic acid / 100 °C / im geschlossenen Rohr
View Scheme

2-Cyanobenzyl bromide Specification

The IUPAC name of o-Cyanobenzyl bromide is 2-(bromomethyl)benzonitrile. With the CAS registry number 22115-41-9, it is also named as benzonitrile, 2-(bromomethyl)-. The product's categories are benzyl bromide; benzyl; cyanide. It is white to light yellow crystal powder which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.34; (6)ACD/BCF (pH 7.4): 36.34; (7)ACD/KOC (pH 5.5): 455.51; (8)ACD/KOC (pH 7.4): 455.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 43.67 cm3; (14)Molar Volume: 129.7 cm3; (15)Polarizability: 17.31×10-24 cm3; (16)Surface Tension: 49.5 dyne/cm; (17)Enthalpy of Vaporization: 50.25 kJ/mol; (18)Vapour Pressure: 0.00961 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 194.968362; (21)MonoIsotopic Mass: 194.968362; (22)Topological Polar Surface Area: 23.8; (23)Heavy Atom Count: 10; (24)Complexity: 147.

Preparation of o-Cyanobenzyl bromide: It can be obtained by 2-methyl-benzonitrile. This reaction needs reagent NBS and AIBN and solvent CCl4 at temperature of 90 °C. The reaction time is 2 hours. The yield is 80%. 

Uses of o-Cyanobenzyl bromide: It reacts with pyrrolidine to get 2-(1-Pyrrolidinyl-methyl)benzonitril. This reaction needs reagent solvent diethyl ether. The reaction time is 8 hours. The yield is 88 %.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:BrCc1ccccc1C#N
2. InChI:InChI=1/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 
3. InChIKey:QGXNHCXKWFNKCG-UHFFFAOYAX

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