4-bromo-2,6-dimethylbenzonitrile

• ChemBase ID: 44809
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: c1(cc(cc(c1C#N)C)Br)C
• Canonical SMILES: N#Cc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C9H8BrN/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,1-2H3
• InChIKey: LAYDFDMDUCVHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethylbenzonitrile
• IUPAC Traditional name: 4-bromo-2,6-dimethylbenzonitrile
• Synonyms: 4-Bromo-2,6-dimethylbenzenecarbonitrile; 4-bromo-2,6-dimethylbenzonitrile

Database IDs

• CAS Number: 5757-66-4
• MDL Number: MFCD01463960
• PubChem SID: 162049572
• PubChem CID: 10910795

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: 18.447887 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%