2-amino-4-(trifluoromethyl)phenol hydrochloride

• ChemBase ID: 249820
• Molecular Formular: C7H7ClF3NO
• Molecular Mass: 213.5847896
• Monoisotopic Mass: 213.01682619
• SMILES: C(c1cc(c(cc1)O)N)(F)(F)F.Cl
• Canonical SMILES: Oc1ccc(cc1N)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3NO.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
• InChIKey: VAZNZJHMENXJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 454-81-9
• MDL Number: MFCD07324739
• PubChem SID: 164305730
• PubChem CID: 16249125

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: 194 - 196°C
• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%
• Salt Data: HCl