3-Methyl-4-bromobenzonitrile supplier

Name
4-BROMO-3-METHYLBENZONITRILE
EINECS -0
CAS No. 41963-20-6
Article Data9
CAS DataBase
Density 1.51 g/cm³
Solubility Insoluble in water.
Melting Point 53-57 °C(lit.)
Formula C₈H₆BrN
Boiling Point 265 °C at 760 mmHg
Molecular Weight 196.046
Flash Point 114.1 °C
Transport Information UN 3439
Appearance white to light yellow crystal powder
Safety 36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn, Xi
Synonyms 1-Bromo-4-cyano-2-methylbenzene;3-Methyl-4-bromocyanobenzene;4-Bromo-3-methylbenzonitrile;4-Bromo-m-tolunitrile;
PSA 23.79000
LogP 2.62918

3-Methyl-4-bromobenzonitrile Specification

The Benzonitrile,4-bromo-3-methyl- with the CAS number 41963-20-6 is also called 1-Bromo-4-cyano-2-methylbenzene. Both the systematic name and IUPAC name are 4-bromo-3-methylbenzonitrile. Its molecular formula is C₈H₆BrN. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)Bromine Compounds; (4)Nitriles; (5)C8 to C9; (6)Cyanides/Nitriles; (7)Nitrogen Compounds.

The properties of the Benzonitrile,4-bromo-3-methyl- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.43; (6)ACD/BCF (pH 7.4): 90.43; (7)ACD/KOC (pH 5.5): 874.89; (8)ACD/KOC (pH 7.4): 874.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 43.66 cm³; (15)Molar Volume: 129.2 cm³; (16)Polarizability: 17.3×10^-24cm³; (17)Surface Tension: 49.2 dyne/cm; (18)Enthalpy of Vaporization: 50.29 kJ/mol; (19)Vapour Pressure: 0.00937 mmHg at 25°C.

Uses: This chemical can react with N,N-dimethyl-formamide to prepare 4-cyano-2-methylbenzaldehyde. This reaction needs reagent BuLi and solvent tetrahydrofuran at temperature of -100 °C. The yield is 86%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(C#N)cc1C
(2)InChI: InChI=1/C8H6BrN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
(3)InChIKey: SKXUZFJOLNNWIG-UHFFFAOYAO

Product Name

4-BROMO-3-METHYLBENZONITRILE

3-Methyl-4-bromobenzonitrile Specification

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