3-amino-4-(difluoromethoxy)benzonitrile

• ChemBase ID: 269784
• Molecular Formular: C8H6F2N2O
• Molecular Mass: 184.1428464
• Monoisotopic Mass: 184.04481926
• SMILES: N#Cc1cc(c(OC(F)F)cc1)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)OC(F)F
• InChI: InChI=1S/C8H6F2N2O/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-3,8H,12H2
• InChIKey: JBQCKWIKOZPSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(difluoromethoxy)benzonitrile
• IUPAC Traditional name: 3-amino-4-(difluoromethoxy)benzonitrile
• Synonyms: 3-amino-4-(difluoromethoxy)benzonitrile

Database IDs

• MDL Number: MFCD11847327
• PubChem SID: 164325694
• PubChem CID: 50989652

CALCULATED PROPERTIES

• Acid pKa: 19.853897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7693174
• LogD (pH = 7.4): 1.7695007
• Log P: 1.769503
• Molar Refractivity: 42.9521 cm^3
• Polarizability: 15.413183 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%