5-bromo-2-methylbenzonitrile

• ChemBase ID: 68593
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)c1c(ccc(c1)Br)C
• Canonical SMILES: N#Cc1cc(Br)ccc1C
• InChI: InChI=1S/C8H6BrN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
• InChIKey: WNVUTFDOGUGEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylbenzonitrile
• IUPAC Traditional name: 5-bromo-2-methylbenzonitrile
• Synonyms: 5-Bromo-2-methylbenzonitrile; 5-Bromo-2-methylbenzonitrile; 5-溴-2-甲基苯甲腈

Database IDs

• CAS Number: 156001-51-3
• MDL Number: MFCD08061920
• PubChem SID: 162034323
• PubChem CID: 12994004

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: 16.701323 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C
• Flash Point: >110 °C; >230 °F

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 694827

Packaging
1, 5 g in glass bottle