CAS No.22115-41-9,2-Cyanobenzyl bromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	22115-41-9
Name:	2-Cyanobenzyl bromide
Article Data:	22

Formula:	C₈H₆BrN
Molecular Weight:	196.046
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;
EINECS:	231-555-8
Density:	1.51g/cm³
Melting Point:	72-74 °C(lit.)
Boiling Point:	264.6 °C at 760 mmHg
Flash Point:	113.8 °C
Solubility:	Slightly soluble in water
Appearance:	White to light yellow crystal powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45-28A
Transport Information:	UN 3261 8/PG 2
PSA:	23.79000
LogP:	2.45318

Synthetic route

: 529-19-1
2-Methylbenzonitrile

: 22115-41-9
2-(bromomethyl)benzonitrile

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 2-cyanobenzylselenocyanate

: 22115-41-9
2-(bromomethyl)benzonitrile

Conditions

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

: 2-cyanobenzylselenocyanate

A: 2-selanylmethyl-benzonitrile; hydrobromide

B: 22115-41-9
2-(bromomethyl)benzonitrile

Conditions

Conditions	Yield
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

Conditions	Yield
at 100℃; im Druckrohr;

...Expand

: 612-13-5
2-cyanobenzyl chloride

: 22115-41-9
2-(bromomethyl)benzonitrile

Conditions

Conditions	Yield
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

Raw Materials

100-39-0

507-09-5

3433-80-5

7726-95-6

557-21-1

612-13-5

529-19-1

Downstream Products

87-41-2

612-35-1

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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