2-[3-chloro-4-(difluoromethoxy)-5-ethoxyphenyl]acetonitrile

• ChemBase ID: 261805
• Molecular Formular: C11H10ClF2NO2
• Molecular Mass: 261.6524064
• Monoisotopic Mass: 261.03681269
• SMILES: c1(c(cc(cc1OCC)CC#N)Cl)OC(F)F
• Canonical SMILES: CCOc1cc(CC#N)cc(c1OC(F)F)Cl
• InChI: InChI=1S/C11H10ClF2NO2/c1-2-16-9-6-7(3-4-15)5-8(12)10(9)17-11(13)14/h5-6,11H,2-3H2,1H3
• InChIKey: JNMJDDYCXWLULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13527889
• PubChem SID: 164317715
• PubChem CID: 45830015

CALCULATED PROPERTIES

• Acid pKa: 13.310956
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2412114
• LogD (pH = 7.4): 3.2412107
• Log P: 3.2412114
• Molar Refractivity: 58.8336 cm^3
• Polarizability: 22.27484 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%