2-nitro-5-(trifluoromethyl)phenol

• ChemBase ID: 44745
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1cc(cc(c1[N+](=O)[O-])O)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-5(11(13)14)6(12)3-4/h1-3,12H
• InChIKey: FVKYLHATVWKUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-nitro-5-(trifluoromethyl)phenol
• Synonyms: 2-Nitro-5-(trifluoromethyl)benzenol; 2-Nitro-5-(trifluoromethyl)phenol; 2-Hydroxy-4-(trifluoromethyl)nitrobenzene; 3-Hydroxy-4-nitrobenzotrifluoride; 2-Nitro-5-trifluoromethyl-phenol

Database IDs

• CAS Number: 402-17-5
• MDL Number: MFCD08282785
• PubChem SID: 162049508
• PubChem CID: 14091690

CALCULATED PROPERTIES

• Acid pKa: 6.1632013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4030757
• LogD (pH = 7.4): 1.2934028
• Log P: 2.487513
• Molar Refractivity: 40.3331 cm^3
• Polarizability: 14.381345 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 - 111 °C @ 34mm Hg; 108-111°C@34mmHg

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 97%