3-fluoro-5-methoxybenzonitrile

• ChemBase ID: 98075
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N#Cc1cc(cc(c1)OC)F
• Canonical SMILES: COc1cc(C#N)cc(c1)F
• InChI: InChI=1S/C8H6FNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
• InChIKey: GWZXPLKMHPCXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methoxybenzonitrile
• IUPAC Traditional name: 3-fluoro-5-methoxybenzonitrile
• Synonyms: 3-Fluoro-5-methoxybenzonitrile 98%

Database IDs

• CAS Number: 439280-18-9
• MDL Number: MFCD06797883
• PubChem SID: 162084541
• PubChem CID: 10630684

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: 14.372811 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold