4-amino-3-(trifluoromethyl)phenol

• ChemBase ID: 98730
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: Oc1cc(c(cc1)N)C(F)(F)F
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)5-3-4(12)1-2-6(5)11/h1-3,12H,11H2
• InChIKey: VORRYOXJWMUREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-amino-3-(trifluoromethyl)phenol
• Synonyms: 4-Amino-3-(trifluoromethyl)phenol; 4-Hydroxy-2-(trifluoromethyl)aniline; 2-Amino-5-hydroxybenzotrifluoride 98%

Database IDs

• CAS Number: 445-04-5
• MDL Number: MFCD01862068
• PubChem SID: 162085106
• PubChem CID: 14692834

CALCULATED PROPERTIES

• Acid pKa: 9.991391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7161344
• LogD (pH = 7.4): 1.7174634
• Log P: 1.718603
• Molar Refractivity: 38.713 cm^3
• Polarizability: 13.380806 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic