CAS 304854-55-5 3-Bromo-5-chlorobenzonitrile (HCID 15965893)

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Basic information

CAS: 304854-55-5
Standard SMILES: N#Cc1cc(Cl)cc(Br)c1
InChIKey: DRKWKPSNVQVDKZ-UHFFFAOYSA-N
Molecular formula: C7H3BrClN
Average molar mass: 216.46 g/mol
Monoisotopic mass: 214.91373888

Names & identifiers

Preferred name: 3-Bromo-5-chlorobenzonitrile
IUPAC: 3-bromo-5-chlorobenzonitrile
English name: 3-Bromo-5-chlorobenzonitrile
Molecular formula: C7H3BrClN
Molecular weight: 216.46

Names & synonyms

3-Bromo-5-chlorobenzonitrile304854-55-5DTXSID70580526DRKWKPSNVQVDKZ-UHFFFAOYSA-RefChem:93195DTXCID30531291608-484-0InChI=1/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3HBenzonitrile, 3-bromo-5-chloro-3-Bromo-5-chlorobenzonitileMFCD06200840CL8185

Show more names

CAS:304854-55-53-Bromo-5-chlorobenzoni3-chloro-5-bromobenzenitrile3-Bromo-5-chlorobenzonitrile >

AB23056AC-28698EN300-3422075-bromo-3-chlorobenzenecarbonitrileBenzonitrile, 3-brA820399SCHEMBL5051593-bromo-5-chlorobenzonitrile;

Database identifiers

CAS: 304854-55-5
PubChem CID: 15965893
DTXSID: DTXSID70580526
EC Number: 608-484-0
Nikkaji: J2.644.640F

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: 70.7 · 70.7-71.1°C
Boiling point: 144 °C · 144 °C / 12mmHg
Density: 1.74 · 1.74±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey: DRKWKPSNVQVDKZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Cl)=CC(Br)=C1
CAS DataBase Reference: 304854 · 304854-55-5(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: 3439
hs_code: 2926907090
risk_code: 20/21/22-36/37/38-22
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
packing_group: III
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501

Chemistry & industry

Applications

Uses3-Bromo-5-chlorobenzonitrile is the intermediate that is used for the new type anticancer medicine, belongs to the fine-chemical intermediate technical field.