2-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]acetonitrile

• ChemBase ID: 261720
• Molecular Formular: C10H8BrF2NO2
• Molecular Mass: 292.0768264
• Monoisotopic Mass: 290.97064694
• SMILES: c1(c(cc(cc1OC)CC#N)Br)OC(F)F
• Canonical SMILES: N#CCc1cc(Br)c(c(c1)OC)OC(F)F
• InChI: InChI=1S/C10H8BrF2NO2/c1-15-8-5-6(2-3-14)4-7(11)9(8)16-10(12)13/h4-5,10H,2H2,1H3
• InChIKey: LNICRLCJFVTQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]acetonitrile
• IUPAC Traditional name: 2-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]acetonitrile
• Synonyms: 2-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]acetonitrile

Database IDs

• MDL Number: MFCD13417988
• PubChem SID: 164317630
• PubChem CID: 45830016

CALCULATED PROPERTIES

• Acid pKa: 13.362979
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0491114
• LogD (pH = 7.4): 3.049111
• Log P: 3.0491114
• Molar Refractivity: 56.903 cm^3
• Polarizability: 21.56224 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 203°C
• Hydrophobicity(logP): 2.372

Product Information

• Purity: 95%