4-(difluoromethoxy)-2-fluorobenzonitrile

• ChemBase ID: 296710
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: c1cc(c(cc1OC(F)F)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1F)OC(F)F
• InChI: InChI=1S/C8H4F3NO/c9-7-3-6(13-8(10)11)2-1-5(7)4-12/h1-3,8H
• InChIKey: OERIHGQAGTVWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-2-fluorobenzonitrile
• IUPAC Traditional name: 4-(difluoromethoxy)-2-fluorobenzonitrile
• Synonyms: 4-(Difluoromethoxy)-2-fluorobenzonitrile, JRD; 4-(二氟甲氧基)-2-氟苯甲腈, JRD

Database IDs

• MDL Number: MFCD09832366
• PubChem SID: 180682241
• PubChem CID: 20111957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7411308
• LogD (pH = 7.4): 2.7411308
• Log P: 2.7411308
• Molar Refractivity: 38.4681 cm^3
• Polarizability: 14.113336 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%