3-nitro-5-(trifluoromethyl)phenol

• ChemBase ID: 95136
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: FC(c1cc(cc(c1)[N+](=O)[O-])O)(F)F
• Canonical SMILES: Oc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(11(13)14)3-6(12)2-4/h1-3,12H
• InChIKey: JDIAMHNYAPDMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)phenol
• Synonyms: 3-Nitro-5-(trifluoromethyl)phenol; 3-Hydroxy-5-(trifluoromethyl)nitrobenzene; 3-Hydroxy-5-nitrobenzotrifluoride; 3-Hydroxy-5-nitrobenzotrifluoride; 3-Nitro-5-(trifluoromethyl)phenol; 3-硝基-5-(三氟甲基)苯酚

Database IDs

• CAS Number: 349-57-5
• MDL Number: MFCD04973779
• PubChem SID: 162081786
• PubChem CID: 2756251

CALCULATED PROPERTIES

• Acid pKa: 7.4485645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.482691
• LogD (pH = 7.4): 2.213211
• Log P: 2.487513
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 14.37918 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C; 90-92°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: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%