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| CAS No.: | 19472-74-3 |
|---|---|
| Name: | 2-Bromobenzyl cyanide |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C8H6BrN |
| Molecular Weight: | 196.046 |
| Synonyms: | Acetonitrile,(o-bromophenyl)- (6CI,7CI,8CI);(2-Bromophenyl)acetonitrile;(o-Bromophenyl)acetonitrile;1-Bromo-2-cyanomethylbenzene;2-Bromobenzeneacetonitrile;2-Cyanomethylbromobenzene;NSC 338412;o-Bromobenzyl cyanide; |
| EINECS: | 243-091-4 |
| Density: | 1.487 g/cm3 |
| Melting Point: | 1 °C |
| Boiling Point: | 269.5 °C at 760 mmHg |
| Flash Point: | 123.4 °C |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 36/37/39-26-38-37/39 |
| Transport Information: | UN 1694 |
| PSA: | 23.79000 |
| LogP: | 2.51518 |
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Specification
The Benzeneacetonitrile,2-bromo-, with the CAS registry number 19472-74-3, is also known as 1-Bromo-2-cyanomethylbenzene. It belongs to the product categories of Aromatic Nitriles; Phenyls & Phenyl-Het; Miscellaneous. Its EINECS number is 243-091-4. This chemical's molecular formula is C8H6BrN and formula weight is 196.04. What's more, its IUPAC name is 2-(2-bromophenyl)acetonitrile.
Physical properties of Benzeneacetonitrile,2-bromo- are: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 28.69; (6)ACD/BCF (pH 7.4): 28.69; (7)ACD/KOC (pH 5.5): 384.65; (8)ACD/KOC (pH 7.4): 384.65; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 43.4 cm3; (15)Molar Volume: 131.8 cm3; (16)Surface Tension: 45.6 dyne/cm ; (17)Density: 1.487 g/cm3; (18)Flash Point: 123.4 °C; (19)Enthalpy of Vaporization: 50.76 kJ/mol; (20)Boiling Point: 269.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00724 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-bromo-2-bromomethyl-benzene. This reaction will need reagent hydrocyanic acid, potassium salt and solvent ethanol, H2O. The reaction time is 45 min by heating. The yield is about 82%.
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Use of Benzeneacetonitrile,2-bromo-: it can be used to produce (2-bromo-phenyl)-acetic acid by heating. It will need reagent sulfuric acid and solvent H2O with reaction time of 4 hours. The yield is about 91%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. You need wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of insufficient ventilation wear suitable respiratory equipment.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)CC#N)Br
(2)InChI: InChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
(3)InChIKey: BVCOJESIQPNOIF-UHFFFAOYSA-N