3-(2,6-dichlorophenyl)propanenitrile

• ChemBase ID: 273506
• Molecular Formular: C9H7Cl2N
• Molecular Mass: 200.06458
• Monoisotopic Mass: 198.99555459
• SMILES: c1(c(Cl)cccc1Cl)CCC#N
• Canonical SMILES: N#CCCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H7Cl2N/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5H,2-3H2
• InChIKey: OKJBFZSVXLUOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)propanenitrile
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)propanenitrile
• Synonyms: 3-(2,6-dichlorophenyl)propanenitrile

Database IDs

• MDL Number: MFCD09744610
• PubChem SID: 164329416
• PubChem CID: 12689980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.321601
• LogD (pH = 7.4): 3.321601
• Log P: 3.321601
• Molar Refractivity: 50.5555 cm^3
• Polarizability: 19.456074 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%