2-amino-6-(trifluoromethyl)phenol

• ChemBase ID: 98292
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: FC(c1c(c(ccc1)N)O)(F)F
• Canonical SMILES: Nc1cccc(c1O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)4-2-1-3-5(11)6(4)12/h1-3,12H,11H2
• InChIKey: XOXAZFFGKMIJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-amino-6-(trifluoromethyl)phenol
• Synonyms: 2-Hydroxy-3-(trifluoromethyl)aniline; 2-Amino-6-(trifluoromethyl)phenol; 3-Amino-2-hydroxybenzotrifluoride

Database IDs

• CAS Number: 72534-45-3
• MDL Number: MFCD08532490
• PubChem SID: 162084738
• PubChem CID: 22272746

CALCULATED PROPERTIES

• Acid pKa: 9.198077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7151122
• LogD (pH = 7.4): 1.7116904
• Log P: 1.718603
• Molar Refractivity: 38.713 cm^3
• Polarizability: 13.382482 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Keep Cold