2-bromo-4-methylbenzonitrile

• ChemBase ID: 10612
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: c1c(cc(c(c1)C#N)Br)C
• Canonical SMILES: N#Cc1ccc(cc1Br)C
• InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
• InChIKey: JWCMJJIZYDCGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylbenzonitrile
• IUPAC Traditional name: 2-bromo-4-methylbenzonitrile
• Synonyms: 2-Bromo-4-methylbenzonitrile; 2-Bromo-4-methylbenzonitrile; 2-溴-4-甲基苯甲腈

Database IDs

• CAS Number: 42872-73-1
• MDL Number: MFCD00158968
• PubChem SID: 160973919
• PubChem CID: 820802

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: 16.704407 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 55°C; 50-55 °C
• Boiling Point: 110°C/5mm
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.937

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H6BrN

DETAILS

Sigma Aldrich - 697206

Packaging
5, 25 g in glass bottle