3-hydroxy-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 97643
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: N#Cc1cc(cc(c1)C(F)(F)F)O
• Canonical SMILES: N#Cc1cc(O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-3,13H
• InChIKey: NQJQWKVZBALRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 3-hydroxy-5-(trifluoromethyl)benzonitrile
• Synonyms: 3-Cyano-5-(trifluoromethyl)phenol; 3-Cyano-5-hydroxybenzotrifluoride; 3-Hydroxy-5-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 1243459-56-4
• MDL Number: MFCD16999150
• PubChem SID: 162084233
• PubChem CID: 53413196

CALCULATED PROPERTIES

• Molar Refractivity: 39.7342 cm^3
• Polarizability: 14.0722 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.998785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4022596
• LogD (pH = 7.4): 2.3068032
• Log P: 2.4036252

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold