CAS 263159-64-4 2-Bromo-3-methylbenzonitrile (HCID 15469115)

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Basic information

CAS: 263159-64-4
Standard SMILES: Cc1cccc(C#N)c1Br
InChIKey: RNHZLKDKPMISMY-UHFFFAOYSA-N
Molecular formula: C8H6BrN
Average molar mass: 196.04 g/mol
Monoisotopic mass: 194.96836129

Names & identifiers

Preferred name: 2-Bromo-3-methylbenzonitrile
IUPAC: 2-bromo-3-methylbenzonitrile
English name: 2-BROMO-3-METHYLBENZONITRILE
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

2-Bromo-3-methylbenzonitrile263159-64-4DTXSID70573054RefChem:257090DTXCID60523826626-881-7Benzonitrile, 2-bromo-3-methyl-MFCD09025664cyanobromotoluene2-bromo-3-methyl-benzonitrileSCHEMBL12331442-Bromo-3-methylbenzonitrile, 97%

Show more names

2-Bromo-3-Methylbenzonitrile NO2-BroMo-3-Methylbenzonitrile 97%2-bromo-3-methylbenzenemethylnitrile

CL9663AKOS015834902AS-46447SY239048CS-01537082-bromo-methyl-benzonitrileDTXSID7057SCHEMBL16954581

Database identifiers

CAS: 263159-64-4
PubChem CID: 15469115
DTXSID: DTXSID70573054
EC Number: 626-881-7

Properties

Computed structural properties

XLogP: 2.7
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: 158

Physicochemical properties

Melting point: 67 · 67-71 °C
Boiling point: 286.8 · 286.8±28.0 °C(Predicted)
Density: 1.51 · 1.51±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder
Appearance: White to off-white Solid
InChI: 1S/C8H6BrN/c1-6-3-2-4-7(5-10)8(6)9/h2-4H,1H3
InChIKey: RNHZLKDKPMISMY-UHFFFAOYSA-N
SMILES: Cc1cccc(C#N)c1Br
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.