2-fluoro-5-methoxybenzonitrile

• ChemBase ID: 61837
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: C(#N)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C#N)F
• InChI: InChI=1S/C8H6FNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
• InChIKey: VBZLRHYLNXWZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methoxybenzonitrile
• IUPAC Traditional name: 2-fluoro-5-methoxybenzonitrile
• Synonyms: 2-Fluoro-5-methoxybenzonitrile; 2-Fluoro-5-methoxybenzonitrile 98%; 2-Fluoro-5-methoxybenzonitrile; 2-氟-5-甲氧基苯腈

Database IDs

• CAS Number: 127667-01-0
• MDL Number: MFCD00142921
• PubChem SID: 162027576
• PubChem CID: 2774546

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: 14.373919 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• 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: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%