1,1,1-trichloro-3,3,3-trifluoro-2-(trifluoromethyl)propan-2-ol

• ChemBase ID: 97148
• Molecular Formular: C4HCl3F6O
• Molecular Mass: 285.3995592
• Monoisotopic Mass: 283.89971701
• SMILES: OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl
• Canonical SMILES: FC(C(C(Cl)(Cl)Cl)(C(F)(F)F)O)(F)F
• InChI: InChI=1S/C4HCl3F6O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H
• InChIKey: AMCTWDASUQVRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trichloro-3,3,3-trifluoro-2-(trifluoromethyl)propan-2-ol
• IUPAC Traditional name: 1,1,1-trichloro-3,3,3-trifluoro-2-(trifluoromethyl)propan-2-ol
• Synonyms: 1,1-Bis(trifluoromethyl)-2,2,2-trichloroethanol; 1,1,1,3,3,3-Hexafluoro-2-trichloromethyl-2-propanol; 2,2,2-Trichloro-1,1-bis(trifluoromethyl)ethanol; 1,1-Bis(trifluoromethyl)-2,2,2-trichloroethanol 97%; 2,2,2-三氯-1,1-双(三氟甲基)乙醇

Database IDs

• CAS Number: 7594-49-2
• MDL Number: MFCD00236021
• Beilstein Number: 1841641
• PubChem SID: 162083761
• PubChem CID: 2773244

CALCULATED PROPERTIES

• Acid pKa: 6.1017337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8534408
• LogD (pH = 7.4): 1.6392819
• Log P: 2.9503071
• Molar Refractivity: 38.6758 cm^3
• Polarizability: 14.618155 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139°C; 139°C
• Refractive Index: 1.389; 1.3890

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 20/22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%