2-amino-4-(trifluoromethyl)phenol

• ChemBase ID: 262097
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: C(c1cc(c(cc1)O)N)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
• InChIKey: BHTKIYIEMXRHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)phenol
• Synonyms: 2-amino-4-(trifluoromethyl)phenol

Database IDs

• MDL Number: MFCD01731750
• PubChem SID: 164318007
• PubChem CID: 120246

CALCULATED PROPERTIES

• Acid pKa: 10.17453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.715862
• LogD (pH = 7.4): 1.7178369
• Log P: 1.718603
• Molar Refractivity: 38.713 cm^3
• Polarizability: 13.381769 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%