CAS No.28188-41-2,3-Cyanobenzyl bromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	28188-41-2
Name:	3-Cyanobenzyl bromide
Article Data:	23

Formula:	C₈H₆BrN
Molecular Weight:	196.046
Synonyms:	m-Tolunitrile,a-bromo- (6CI,8CI);1-Bromomethyl-3-cyanobenzene;3-(Bromomethyl)benzonitrile;NSC 108298;m-(Bromomethyl)benzonitrile;m-Cyano-a-bromotoluene;m-Cyanobenzyl bromide;a-Bromo-m-tolunitrile;3-Cyanobenzyl bromide;
EINECS:	248-890-1
Density:	1.51 g/cm³
Melting Point:	92-97 °C
Boiling Point:	271.5 °C at 760 mmHg
Flash Point:	118 °C
Solubility:	insoluble in water
Appearance:	almost white to beige crystalline powder
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45-28A
Transport Information:	UN 3261
PSA:	23.79000
LogP:	2.45318

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Standards and Recommendations

Purity of m-Cyanobenzyl bromide: Min 99.00% by HPLC

Specification

The IUPAC name of m-Cyanobenzyl bromide is 3-(bromomethyl)benzonitrile. With the CAS registry number 28188-41-2, it is also named as alpha-Bromo-m-tolunitrile. The product's categories are Aromatic Halides (substituted). It is almost white to beige crystalline powder which is insoluble in water. Additionally, this chemical 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 donors: 0; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 43.67 cm³; (13)Molar Volume: 129.7 cm³; (14)Polarizability: 17.31×10^-24 cm³; (15)Surface Tension: 49.5 dyne/cm; (16)Enthalpy of Vaporization: 50.97 kJ/mol; (17)Vapour Pressure: 0.00644 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 194.968362; (20)MonoIsotopic Mass: 194.968362; (21)Topological Polar Surface Area: 23.8; (22)Heavy Atom Count: 10; (23)Complexity: 147.

Uses of m-Cyanobenzyl bromide: It can react with azocane to get m-Heptamethyleniminomethylbenzonitrile. This reaction needs solvent toluene by heating. The reaction time is 2 hours. The yield is 60%.

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:BrCc1cccc(C#N)c1
2. InChI:InChI=1/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
3. InChIKey:CVKOOKPNCVYHNY-UHFFFAOYAR