[2-nitro-4-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 296665
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])CO
• Canonical SMILES: OCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)6-2-1-5(4-13)7(3-6)12(14)15/h1-3,13H,4H2
• InChIKey: FQPWWEYTNHARPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-nitro-4-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-nitro-4-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Nitro-4-(trifluoromethyl)benzyl alcohol; 2-硝基-4-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 133605-27-3
• MDL Number: MFCD03095418
• PubChem SID: 180682196
• PubChem CID: 45790938

CALCULATED PROPERTIES

• Acid pKa: 14.222424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0237286
• LogD (pH = 7.4): 2.0237286
• Log P: 2.0237286
• Molar Refractivity: 45.1681 cm^3
• Polarizability: 16.14622 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%