1-(2,6-dichlorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799056
• Molecular Formular: C10H7Cl2N
• Molecular Mass: 212.07528
• Monoisotopic Mass: 210.99555459
• SMILES: C1(CC1)(C#N)c1c(cccc1Cl)Cl
• Canonical SMILES: N#CC1(CC1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C10H7Cl2N/c11-7-2-1-3-8(12)9(7)10(6-13)4-5-10/h1-3H,4-5H2
• InChIKey: KBMHWXKIWQODLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(2,6-dichlorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-42-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.512307
• LogD (pH = 7.4): 3.512307
• Log P: 3.512307
• Molar Refractivity: 53.2278 cm^3
• Polarizability: 20.57415 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%