3-(difluoromethoxy)benzonitrile

• ChemBase ID: 9620
• Molecular Formular: C8H5F2NO
• Molecular Mass: 169.1282064
• Monoisotopic Mass: 169.03392023
• SMILES: c1cc(cc(c1)C#N)OC(F)F
• Canonical SMILES: N#Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C8H5F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H
• InChIKey: JCBOPIBHZFBHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-(difluoromethoxy)benzonitrile
• Synonyms: 3-(Difluoromethoxy)benzonitrile; 3-(Difluoromethoxy)benzonitrile; 3-Cyano-alpha,alpha-difluoroanisole; 3-Cyanophenyl difluoromethyl ether; 3-(Difluoromethoxy)benzonitrile 98%; 3-(二氟甲氧基)苯甲腈

Database IDs

• CAS Number: 97582-88-2
• MDL Number: MFCD00236225
• PubChem SID: 24880299; 160972927
• PubChem CID: 2736988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.598429
• LogD (pH = 7.4): 2.598429
• Log P: 2.598429
• Molar Refractivity: 38.2517 cm^3
• Polarizability: 14.235804 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224-225 °C(lit.); 224-225°C
• Density: 1.26; 1.260 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4870(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CHF2OC6H4CN