2-(4-amino-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 98776
• Molecular Formular: C10H9F6NO
• Molecular Mass: 273.1749792
• Monoisotopic Mass: 273.05883323
• SMILES: Nc1c(cc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C
• Canonical SMILES: Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C10H9F6NO/c1-5-4-6(2-3-7(5)17)8(18,9(11,12)13)10(14,15)16/h2-4,18H,17H2,1H3
• InChIKey: BBKBZCHWYBHANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(4-amino-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)-2-methylaniline; 2-Amino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)toluene; 2-(4-Amino-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Database IDs

• CAS Number: 1992-09-2
• MDL Number: MFCD00788428
• PubChem SID: 162085142
• PubChem CID: 14510512

CALCULATED PROPERTIES

• Acid pKa: 7.5331607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7761807
• LogD (pH = 7.4): 2.544831
• Log P: 2.7841198
• Molar Refractivity: 53.0755 cm^3
• Polarizability: 18.550056 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant