2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

• ChemBase ID: 261919
• Molecular Formular: C11H9ClF3NO2
• Molecular Mass: 279.6428696
• Monoisotopic Mass: 279.02739087
• SMILES: c1(c(cc(cc1OC)CC#N)Cl)OCC(F)(F)F
• Canonical SMILES: N#CCc1cc(Cl)c(c(c1)OC)OCC(F)(F)F
• InChI: InChI=1S/C11H9ClF3NO2/c1-17-9-5-7(2-3-16)4-8(12)10(9)18-6-11(13,14)15/h4-5H,2,6H2,1H3
• InChIKey: DLTQTRXIHHVKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
• Synonyms: 2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD13516789
• PubChem SID: 164317829
• PubChem CID: 45830010

CALCULATED PROPERTIES

• Acid pKa: 13.393162
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9127414
• LogD (pH = 7.4): 2.912741
• Log P: 2.9127414
• Molar Refractivity: 59.5262 cm^3
• Polarizability: 22.17145 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%