3-fluoro-4-methoxybenzonitrile

• ChemBase ID: 11769
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: c1c(c(cc(c1)C#N)F)OC
• Canonical SMILES: N#Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
• InChIKey: FEEOVAOEPGQDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 331-62-4
• MDL Number: MFCD00215835
• PubChem SID: 160975076
• PubChem CID: 2774548

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: 14.372347 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C; 98-100°C; 98-100°C
• Boiling Point: 96-98°C/1mm

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 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%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H6FNO

DETAILS

Sigma Aldrich - 675822

Packaging
5 g in glass bottle