2-chloro-3,4-dimethylbenzonitrile

• ChemBase ID: 240953
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: c1(c(c(ccc1C#N)C)C)Cl
• Canonical SMILES: N#Cc1ccc(c(c1Cl)C)C
• InChI: InChI=1S/C9H8ClN/c1-6-3-4-8(5-11)9(10)7(6)2/h3-4H,1-2H3
• InChIKey: WWDIRBYVEKTAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dimethylbenzonitrile
• IUPAC Traditional name: 2-chloro-3,4-dimethylbenzonitrile
• Synonyms: 2-chloro-3,4-dimethylbenzonitrile

Database IDs

• PubChem SID: 164296863
• PubChem CID: 12465052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4602294
• LogD (pH = 7.4): 3.4602294
• Log P: 3.4602294
• Molar Refractivity: 46.6668 cm^3
• Polarizability: 17.566319 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.106

Product Information

• Purity: 95%