4-chloro-3-methylbenzonitrile

• ChemBase ID: 69194
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(#N)c1cc(c(cc1)Cl)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C8H6ClN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
• InChIKey: SQISNVXBYZWWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylbenzonitrile
• IUPAC Traditional name: 4-chloro-3-methylbenzonitrile
• Synonyms: 4-Chloro-3-methylbenzonitrile

Database IDs

• CAS Number: 4387-31-9
• MDL Number: MFCD03452793
• PubChem SID: 162034923
• PubChem CID: 3865535

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.946808
• Log P: 2.946808
• Molar Refractivity: 41.6256 cm^3
• Polarizability: 15.7843895 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.946808

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%