4-bromo-3,5-dimethylbenzonitrile

• ChemBase ID: 69551
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: C(#N)c1cc(c(c(c1)C)Br)C
• Canonical SMILES: N#Cc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C9H8BrN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3
• InChIKey: AVXHSMPHQGFXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-bromo-3,5-dimethylbenzonitrile
• Synonyms: 4-Bromo-3,5-dimethylbenzonitrile

Database IDs

• CAS Number: 75344-77-3
• MDL Number: MFCD07369910
• PubChem SID: 162035277
• PubChem CID: 11085070

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6249373
• LogD (pH = 7.4): 3.6249373
• Log P: 3.6249373
• Molar Refractivity: 49.4848 cm^3
• Polarizability: 18.448776 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%