1-(3-fluorophenyl)cyclopropane-1-carbonitrile

• ChemBase ID: 799045
• Molecular Formular: C10H8FN
• Molecular Mass: 161.1756232
• Monoisotopic Mass: 161.06407748
• SMILES: C1(CC1)(C#N)c1cc(ccc1)F
• Canonical SMILES: N#CC1(CC1)c1cccc(c1)F
• InChI: InChI=1S/C10H8FN/c11-9-3-1-2-8(6-9)10(7-12)4-5-10/h1-3,6H,4-5H2
• InChIKey: OFFLWDDLGSEGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-(3-fluorophenyl)cyclopropane-1-carbonitrile
• Synonyms: 1-(3-fluorophenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-55-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4469197
• LogD (pH = 7.4): 2.4469197
• Log P: 2.4469197
• Molar Refractivity: 43.8346 cm^3
• Polarizability: 16.461853 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%