2-amino-6-chloro-4-(trifluoromethyl)phenol

• ChemBase ID: 94574
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: Clc1c(c(cc(c1)C(F)(F)F)N)O
• Canonical SMILES: Nc1cc(cc(c1O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2,13H,12H2
• InChIKey: RKJYNSFOVOVLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-amino-6-chloro-4-(trifluoromethyl)phenol
• Synonyms: 2-Amino-6-chloro-4-(trifluoromethyl)phenol 98%

Database IDs

• CAS Number: 78068-81-2
• MDL Number: MFCD07777110
• PubChem SID: 162081228
• PubChem CID: 21287073

CALCULATED PROPERTIES

• Acid pKa: 8.669633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.321657
• LogD (pH = 7.4): 2.3000162
• Log P: 2.3226478
• Molar Refractivity: 43.5178 cm^3
• Polarizability: 15.408454 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful