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CAS No.: | 67832-11-5 |
---|---|
Name: | 4-Bromo-2-methylbenzonitrile |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H6BrN |
Molecular Weight: | 196.046 |
Synonyms: | o-Tolunitrile,4-bromo- (7CI);2-Methyl-4-bromobenzonitrile;NSC229305; |
Density: | 1.51 g/cm3 |
Melting Point: | 65-69 °C |
Boiling Point: | 259 °C at 760 mmHg |
Flash Point: | 110.4 °C |
Solubility: | insoluble in water |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 22-36/37/38-20/21/22 |
Safety: | 36/37/39-26-22 |
Transport Information: | UN 3439 |
PSA: | 23.79000 |
LogP: | 2.62918 |
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The 4-Bromo-2-methylbenzonitrile is an organic compound with the formula C8H6BrN. The IUPAC name of this chemical is 4-bromo-2-methylbenzonitrile. With the CAS registry number 67832-11-5, it is also named as Benzonitrile, 4-bromo-2-methyl-. The product's category is Aromatic Nitriles. Besides, it is a white to light yellow crystal powder, which should be stored in a closed cool and dry palce.
Physical properties about 4-Bromo-2-methylbenzonitrile are: (1)ACD/LogP: 2.88; (2)ACD/LogD (pH 5.5): 2.88; (3)ACD/LogD (pH 7.4): 2.88; (4)ACD/BCF (pH 5.5): 90.43; (5)ACD/BCF (pH 7.4): 90.43; (6)ACD/KOC (pH 5.5): 874.89; (7)ACD/KOC (pH 7.4): 874.89; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.59; (11)Molar Refractivity: 43.66 cm3; (12)Molar Volume: 129.2 cm3; (13)Polarizability: 17.3×10-24cm3; (14)Surface Tension: 49.2 dyne/cm; (15)Density: 1.51 g/cm3; (16)Flash Point: 110.4 °C; (17)Enthalpy of Vaporization: 49.66 kJ/mol; (18)Boiling Point: 259 °C at 760 mmHg; (19)Vapour Pressure: 0.0133 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cc(Br)cc1)C
(2)InChI: InChI=1/C8H6BrN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
(3)InChIKey: LPEBMDFRIKYFCF-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H6BrN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
(5)Std. InChIKey: LPEBMDFRIKYFCF-UHFFFAOYSA-N