1-(2-chloro-6-fluorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799053
• Molecular Formular: C10H7ClFN
• Molecular Mass: 195.6206832
• Monoisotopic Mass: 195.02510513
• SMILES: C1(CC1)(C#N)c1c(cccc1F)Cl
• Canonical SMILES: N#CC1(CC1)c1c(F)cccc1Cl
• InChI: InChI=1S/C10H7ClFN/c11-7-2-1-3-8(12)9(7)10(6-13)4-5-10/h1-3H,4-5H2
• InChIKey: DMOHTRXTNDOCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-fluorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(2-chloro-6-fluorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(2-chloro-6-fluorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-45-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0509644
• LogD (pH = 7.4): 3.0509644
• Log P: 3.0509644
• Molar Refractivity: 48.6394 cm^3
• Polarizability: 18.387512 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%