2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 9861
• Molecular Formular: C9H7F6NO
• Molecular Mass: 259.1483992
• Monoisotopic Mass: 259.04318317
• SMILES: c1c(ccc(c1)C(C(F)(F)F)(C(F)(F)F)O)N
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)N
• InChI: InChI=1S/C9H7F6NO/c10-8(11,12)7(17,9(13,14)15)5-1-3-6(16)4-2-5/h1-4,17H,16H2
• InChIKey: TZEJXCIGVMTMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 4-(Hexafluoro-2-hydroxyisopropyl)aniline; 4-Amino-alpha-alpha-bis(trifluoromethyl)benzyl alcohol; 4-(Hexafluoro-2-hydroxyisopropyl)aniline; 2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoro-2-propanol; 2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol; 2-(4-Amino-phenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol; 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)aniline; 2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 97%; 2-(4-氨基苯基)-1,1,1,3,3,3-六氟-2-丙醇

Database IDs

• CAS Number: 722-92-9
• MDL Number: MFCD00039258
• Beilstein Number: 1473737
• PubChem SID: 160973168
• PubChem CID: 577801

CALCULATED PROPERTIES

• Acid pKa: 7.514493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2612877
• LogD (pH = 7.4): 2.0233827
• Log P: 2.2706983
• Molar Refractivity: 48.0343 cm^3
• Polarizability: 16.874298 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 152°C; 147-152°C; 148-152°C; 156°C
• Hydrophobicity(logP): 2.103

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 96%; 97%