4-hydroxy-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 93696
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: N#Cc1c(cc(cc1)O)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)O
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3,13H
• InChIKey: MDBVIOUGHSKRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-hydroxy-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-Cyano-3-(trifluoromethyl)phenol; 2-Cyano-5-hydroxybenzotrifluoride; 4-Hydroxy-2-(trifluoromethyl)benzonitrile; 4-Hydroxy-2-(trifluoromethyl)benzonitrile; 4-羟基-2-(三氟甲基)苯腈

Database IDs

• CAS Number: 320-42-3
• MDL Number: MFCD06797340
• PubChem SID: 162080381
• PubChem CID: 2783153

CALCULATED PROPERTIES

• Acid pKa: 7.482024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3991523
• LogD (pH = 7.4): 2.1440659
• Log P: 2.4036252
• Molar Refractivity: 39.7342 cm^3
• Polarizability: 14.072502 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-124°C; 120-124°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%; 98%