5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile

• ChemBase ID: 235992
• Molecular Formular: C9H5ClF3NO
• Molecular Mass: 235.5903096
• Monoisotopic Mass: 235.00117613
• SMILES: C(COc1c(C#N)cc(cc1)Cl)(F)(F)F
• Canonical SMILES: N#Cc1cc(Cl)ccc1OCC(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO/c10-7-1-2-8(6(3-7)4-14)15-5-9(11,12)13/h1-3H,5H2
• InChIKey: OECCDDSFWRRZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile
• Synonyms: 5-chloro-2-(2,2,2-trifluoroethoxy)benzonitrile

Database IDs

• MDL Number: MFCD16769699
• PubChem SID: 164291902
• PubChem CID: 19075161

CALCULATED PROPERTIES

• Acid pKa: 19.85761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2308116
• LogD (pH = 7.4): 3.2308116
• Log P: 3.2308116
• Molar Refractivity: 48.4977 cm^3
• Polarizability: 17.92882 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.374

Product Information

• Purity: 95%