2-bromo-3-methylbenzonitrile

• ChemBase ID: 52289
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)c1c(c(ccc1)C)Br
• Canonical SMILES: N#Cc1cccc(c1Br)C
• InChI: InChI=1S/C8H6BrN/c1-6-3-2-4-7(5-10)8(6)9/h2-4H,1H3
• InChIKey: RNHZLKDKPMISMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylbenzonitrile
• IUPAC Traditional name: 2-bromo-3-methylbenzonitrile
• Synonyms: 2-Bromo-3-methylbenzonitrile; 2-Bromo-3-methylbenzonitrile; 2-溴-3-甲基苯甲腈

Database IDs

• CAS Number: 263159-64-4
• MDL Number: MFCD09025664
• PubChem SID: 162057052
• PubChem CID: 15469115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.111516
• LogD (pH = 7.4): 3.111516
• Log P: 3.111516
• Molar Refractivity: 44.4436 cm^3
• Polarizability: 16.705967 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H6BrN

DETAILS

Sigma Aldrich - 697176

Packaging
1, 5 g in glass bottle