CAS 19472-74-3 2-Bromobenzyl cyanide (HCID 29625)

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Basic information

CAS: 19472-74-3
Standard SMILES: N#CCc1ccccc1Br
InChIKey: BVCOJESIQPNOIF-UHFFFAOYSA-N
Molecular formula: C8H6BrN
Average molar mass: 196.04 g/mol
Monoisotopic mass: 194.96836129

Names & identifiers

Preferred name: 2-Bromobenzyl cyanide
IUPAC: 2-(2-bromophenyl)acetonitrile
English name: 2-Bromobenzyl cyanide
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

2-Bromophenylacetonitrile19472-74-32-Bromobenzyl cyanide(2-Bromophenyl)acetonitrileS3GF4DI9A82-CYANOMETHYLBROMOBENZENE2-BROMOBENZENEACETONITRILE1-BROMO-2-CYANOMETHYLBENZENEEINECS 243-091-4UNII-S3GF4DI9A8NSC 338412NSC-338412

Show more names

2-(2-Bromophenyl)acetonitrileo-Bromobenzyl2-Bromoben cyanide2-BroMobenl cyanide2-Bromobenzylnitrile2-Bromobenzyl cyanidO-BROMOBENZYL CYANIDELABOTEST-BB LT01143390

DTXSID5075315(O-BROMOPHENYL)ACETONITRILE2-(O-BROMOPHENYL)ACETONITRILEUN 1694RefChem:85853DTXCID8036100BVCOJESIQPNOIF-UHFFFAOYSA-NInChI=1/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H

Database identifiers

CAS: 19472-74-3
PubChem CID: 29625
DTXSID: DTXSID5075315
UNII: S3GF4DI9A8
EC Number: 243-091-4
Nikkaji: J31.182K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 1 °C · 1 °C
Boiling point: 140 °C · 140 °C (13 mmHg)
Density: 1.51 g/mL · 1.51 g/mL at 25 °C(lit.)
refractive index: 1.568 · 1.568-1.572
Flash point: 110 °C · >110°C
storage temp.: Sealed in dry,Room Temperature
form: solid
color: White
Specific Gravity: 1.51 · 1.510
BRN: 2043684 · 2043684
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
CAS DataBase Reference: 19472 · 19472-74-3(CAS DataBase Reference)
FDA UNII: 3 GF4DI9A8 · S3GF4DI9A8

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (10.9%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.