4-fluoro-3-methoxybenzonitrile

• ChemBase ID: 7358
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: c1c(c(cc(c1)C#N)OC)F
• Canonical SMILES: COc1cc(C#N)ccc1F
• InChI: InChI=1S/C8H6FNO/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
• InChIKey: FOWHAPVFVBXMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methoxybenzonitrile
• IUPAC Traditional name: 4-fluoro-3-methoxybenzonitrile
• Synonyms: 5-Cyano-2-fluoroanisole; 4-Fluoro-3-methoxybenzonitrile 98%; 4-Fluoro-3-methoxybenzonitrile; 4-Fluoro-3-methoxybenzonitrile; 4-氟-3-甲氧基苯甲腈

Database IDs

• CAS Number: 331-62-2; 243128-37-2
• EC Number: 000-000-0
• MDL Number: MFCD01569371
• Beilstein Number: 2965042
• PubChem SID: 160970665
• PubChem CID: 2737365

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: 14.372526 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-109°C; 108-109°C; 109 - 111°C
• Boiling Point: 96-98°C/1.5mm; 96-98°C/1.5mm
• Hydrophobicity(logP): 1.764

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%; 99%