2-nitro-3-(trifluoromethyl)phenol

• ChemBase ID: 54663
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1([N+](=O)[O-])c(C(F)(F)F)cccc1O
• Canonical SMILES: [O-][N+](=O)c1c(O)cccc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)4-2-1-3-5(12)6(4)11(13)14/h1-3,12H
• InChIKey: KLWSGZHZNIOCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-nitro-3-(trifluoromethyl)phenol
• Synonyms: 2-Nitro-3-(trifluoromethyl)phenol; 2-Nitro-3-(trifluoromethyl)phenol; 2-Hydroxy-6-(trifluoromethyl)nitrobenzene; 3-Hydroxy-2-nitrobenzotrifluoride

Database IDs

• CAS Number: 386-72-1
• MDL Number: MFCD08282784
• PubChem SID: 162059426
• PubChem CID: 23423079

CALCULATED PROPERTIES

• Acid pKa: 6.06488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3840716
• LogD (pH = 7.4): 1.2166591
• Log P: 2.487513
• Molar Refractivity: 41.3373 cm^3
• Polarizability: 14.382497 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

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

Product Information

• Purity: >95%