4,5-difluoro-2-methoxybenzonitrile

• ChemBase ID: 93998
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: N#Cc1c(cc(c(c1)F)F)OC
• Canonical SMILES: COc1cc(F)c(cc1C#N)F
• InChI: InChI=1S/C8H5F2NO/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-3H,1H3
• InChIKey: HACKETIBYOIPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-methoxybenzonitrile
• IUPAC Traditional name: 4,5-difluoro-2-methoxybenzonitrile
• Synonyms: 4,5-Difluoro-2-methoxybenzonitrile; 2-Cyano-4,5-difluoroanisole; 4,5-Difluoro-2-methoxybenzonitrile; 4,5-二氟-2-甲氧基苯甲腈

Database IDs

• CAS Number: 425702-28-9
• MDL Number: MFCD06660346
• PubChem SID: 162080653
• PubChem CID: 12040834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9570746
• LogD (pH = 7.4): 1.9570746
• Log P: 1.9570746
• Molar Refractivity: 38.6756 cm^3
• Polarizability: 14.174399 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C; 98-100°C

Safety Information

• Storage Warning: Harmful/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: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 99%