2-Bromo-4-chlorobenzonitrile

HCID 23498524CAS 57381-49-4

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Basic information

Standard SMILES: N#Cc1ccc(Cl)cc1Br
InChIKey: PEAQTMSQUXACRN-UHFFFAOYSA-N
Molecular formula: C7H3BrClN
Average molar mass: 216.46 g/mol
Monoisotopic mass: 214.91373888

Names & identifiers

Preferred name: 2-Bromo-4-chlorobenzonitrile
IUPAC: 2-bromo-4-chlorobenzonitrile
English name: 2-Bromo-4-chlorobenzonitrile
Molecular formula: C7H3BrClN
Molecular weight: 216.46

Names & synonyms

2-Bromo-4-chlorobenzonitrile57381-49-4DTXSID10634517RefChem:85712DTXCID80585269695-900-9MFCD00158966Benzonitrile, 2-bromo-4-chloro-2-Bromo-4-chloro-benzonitrileSCHEMBL964656AKOS015850274CS-W005332

Show more names

2-bromo-4-chlorophenyl-carbonitrile

DS-16451SY104044EN300-378414FT-0651122STL55667BBL102868DB-005998F062768

Database identifiers

CAS: 57381-49-4
PubChem CID: 23498524
DTXSID: DTXSID10634517
EC Number: 695-900-9

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 73 · 73-75°
Boiling point: 284 · 284.0±25.0℃ (760 Torr)
Density: 1.74 · 1.74±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 125.6 · 125.6±23.2℃
storage temp.: Sealed in dry,Room Temperature
form: solid
color: Cream
InChI: InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: PEAQTMSQUXACRN-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C=C1Br
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.