2-fluoro-3-methoxybenzonitrile

• ChemBase ID: 287776
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N#Cc1cccc(OC)c1F
• Canonical SMILES: COc1cccc(c1F)C#N
• InChI: InChI=1S/C8H6FNO/c1-11-7-4-2-3-6(5-10)8(7)9/h2-4H,1H3
• InChIKey: MTZXEJOKWAFGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methoxybenzonitrile
• IUPAC Traditional name: 2-fluoro-3-methoxybenzonitrile
• Synonyms: 2-Fluoro-3-methoxybenzonitrile

Database IDs

• CAS Number: 198203-94-0
• PubChem SID: 180673307
• PubChem CID: 10701985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8143727
• LogD (pH = 7.4): 1.8143727
• Log P: 1.8143727
• Molar Refractivity: 38.4592 cm^3
• Polarizability: 14.374383 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%