2-hydroxy-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 70951
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: C(#N)c1c(ccc(c1)C(F)(F)F)O
• Canonical SMILES: N#Cc1cc(ccc1O)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-1-2-7(13)5(3-6)4-12/h1-3,13H
• InChIKey: FGLWZZOKMAMVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-hydroxy-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-Hydroxy-5-trifluoromethylbenzonitrile; 2-hydroxy-5-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 142167-36-0
• MDL Number: MFCD11213679
• PubChem SID: 162036659
• PubChem CID: 10726231

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.4021182
• LogD (pH = 7.4): 2.2979279
• Log P: 2.4036252
• Molar Refractivity: 39.7342 cm^3
• Polarizability: 14.0738735 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.955659
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.662

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%