2-amino-4-(trifluoromethoxy)phenol

• ChemBase ID: 95021
• Molecular Formular: C7H6F3NO2
• Molecular Mass: 193.1232496
• Monoisotopic Mass: 193.0350631
• SMILES: Oc1c(cc(cc1)OC(F)(F)F)N
• Canonical SMILES: Oc1ccc(cc1N)OC(F)(F)F
• InChI: InChI=1S/C7H6F3NO2/c8-7(9,10)13-4-1-2-6(12)5(11)3-4/h1-3,12H,11H2
• InChIKey: DNYJUUSAYDJKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01862083
• PubChem SID: 162081672
• PubChem CID: 2737729

CALCULATED PROPERTIES

• Acid pKa: 10.399098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2694502
• LogD (pH = 7.4): 2.2713997
• Log P: 2.271866
• Molar Refractivity: 35.8096 cm^3
• Polarizability: 14.186768 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

• Storage Warning: Irritant