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| CAS No.: | 41963-20-6 |
|---|---|
| Name: | 4-BROMO-3-METHYLBENZONITRILE |
| Article Data: | 9 |
| Cas Database | |
| Molecular Structure: | |
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|
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| Formula: | C8H6BrN |
| Molecular Weight: | 196.046 |
| Synonyms: | 1-Bromo-4-cyano-2-methylbenzene;3-Methyl-4-bromocyanobenzene;4-Bromo-3-methylbenzonitrile;4-Bromo-m-tolunitrile; |
| EINECS: | -0 |
| Density: | 1.51 g/cm3 |
| Melting Point: | 53-57 °C(lit.) |
| Boiling Point: | 265 °C at 760 mmHg |
| Flash Point: | 114.1 °C |
| Solubility: | Insoluble in water. |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 36/37 |
| Transport Information: | UN 3439 |
| PSA: | 23.79000 |
| LogP: | 2.62918 |
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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