4-Bromo-2-chlorobenzonitrile

HCID 7010420CAS 154607-01-9

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(Br)cc1Cl
InChIKey: AYQBMZNSJPVADT-UHFFFAOYSA-N
Molecular formula: C7H3BrClN
Average molar mass: 216.46 g/mol
Monoisotopic mass: 214.91373888

Names & identifiers

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

Names & synonyms

4-Bromo-2-chlorobenzonitrile154607-01-9DTXSID10426651EC 679-039-6RefChem:98063DTXCID40377485679-039-6AYQBMZNSJPVADT-UHFFFAOYSA-N2-Chloro-4-bromobenzonitrileBenzonitrile, 4-bromo-2-chloro-MFCD000408834-Bromo-2-chloro-benzonitrile

Show more names

Darolutamide Impurity 414-bromo-2-chloro benzonnitrile4-Bromo-2-chlorobenzonitrile >4-Bromo2-chloro benzonitrile-96%2-Chloro-4-bromobenzonitrile / 4-Bromo-2-chlorobenzonitrile

4-bromo-2-chlorobenzenecarbonitrileE4RU59Z8YMSCHEMBL267151SBB065200AKOS005259726CS-W002192FB458724-bromo-2-chlorobenzonitrile, AldrichCPR

Database identifiers

CAS: 154607-01-9
PubChem CID: 7010420
DTXSID: DTXSID10426651
UNII: E4RU59Z8YM
EC Number: 679-039-6
Nikkaji: J891.391I

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: 67 · 67-68°C
Boiling point: 142 · 142-143°C 10mm
Density: 1.74 · 1.74±0.1 g/cm3(Predicted)
Flash point: 142 · 142-143°C/10mm
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
BRN: 3240885 · 3240885
InChI: InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKey: AYQBMZNSJPVADT-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Br)C=C1Cl
LogP: 3.14 · 3.14
CAS DataBase Reference: 154607 · 154607-01-9(CAS DataBase Reference)
FDA UNII: 4 RU59Z8YM · E4RU59Z8YM
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H311-H315-H319-H332
Precautionary statements: 280 h-P305+P351+P338-P309-P310 · P280h-P305+P351+P338-P309-P310
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (15.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, 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, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.