2-(difluoromethoxy)-5-fluorobenzonitrile

• ChemBase ID: 296712
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: c1cc(c(cc1F)C#N)OC(F)F
• Canonical SMILES: N#Cc1cc(F)ccc1OC(F)F
• InChI: InChI=1S/C8H4F3NO/c9-6-1-2-7(13-8(10)11)5(3-6)4-12/h1-3,8H
• InChIKey: UTZWKIRYUNRDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-fluorobenzonitrile
• IUPAC Traditional name: 2-(difluoromethoxy)-5-fluorobenzonitrile
• Synonyms: 2-(Difluoromethoxy)-5-fluorobenzonitrile, JRD; 2-(二氟甲氧基)-5-氟苯甲腈, JRD

Database IDs

• MDL Number: MFCD09832329
• PubChem SID: 180682243
• PubChem CID: 20111958

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: 14.11465 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4733

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• 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: 95%