2-amino-5-(trifluoromethyl)phenol

• ChemBase ID: 100437
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: Nc1c(cc(cc1)C(F)(F)F)O
• Canonical SMILES: Nc1ccc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
• InChIKey: ILZRAAUVZAXXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)phenol
• Synonyms: 2-Hydroxy-4-(trifluoromethyl)aniline; 4-Amino-3-hydroxybenzotrifluoride; 2-Amino-5-(trifluoromethyl)phenol 97%

Database IDs

• CAS Number: 454-82-0
• MDL Number: MFCD08056279
• PubChem SID: 162087779
• PubChem CID: 15524277

CALCULATED PROPERTIES

• Acid pKa: 9.850947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7120594
• LogD (pH = 7.4): 1.7169679
• Log P: 1.718603
• Molar Refractivity: 38.713 cm^3
• Polarizability: 13.381761 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold