4-hydroxy-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 93695
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: Oc1c(cc(cc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-3,13H
• InChIKey: QXIFYONUKBXFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-hydroxy-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-Cyano-2-(trifluoromethyl)phenol; 5-Cyano-2-hydroxybenzotrifluoride; 4-Hydroxy-3-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 124811-71-8
• MDL Number: MFCD06797882
• PubChem SID: 162080380
• PubChem CID: 2783159

CALCULATED PROPERTIES

• Acid pKa: 6.6615696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3749025
• LogD (pH = 7.4): 1.6100872
• Log P: 2.4036252
• Molar Refractivity: 39.7342 cm^3
• Polarizability: 14.072164 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-175°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold