4-fluoro-2-methoxybenzonitrile

• ChemBase ID: 93904
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: N#Cc1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C#N
• InChI: InChI=1S/C8H6FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
• InChIKey: HGBKZVIQHCUHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxybenzonitrile
• IUPAC Traditional name: 4-fluoro-2-methoxybenzonitrile
• Synonyms: 4-Fluoro-2-methoxybenzonitrile; 4-Fluoro-2-methoxybenzonitrile; 4-氟-2-甲氧基苯甲腈

Database IDs

• CAS Number: 191014-55-8
• EC Number: None
• MDL Number: MFCD04116335
• PubChem SID: 162080559
• PubChem CID: 2783329

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: 14.374195 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%