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

• ChemBase ID: 44853
• Molecular Formular: C9H4Cl2F6O
• Molecular Mass: 313.0238792
• Monoisotopic Mass: 311.95433943
• SMILES: C(C(C(F)(F)F)(c1cc(c(cc1)Cl)Cl)O)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1Cl)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C9H4Cl2F6O/c10-5-2-1-4(3-6(5)11)7(18,8(12,13)14)9(15,16)17/h1-3,18H
• InChIKey: JCCWOKZXPBZZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 2-(3,4-Dichlorophenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol

Database IDs

• CAS Number: 65072-48-2
• MDL Number: MFCD02101845
• PubChem SID: 162049616
• PubChem CID: 93354

CALCULATED PROPERTIES

• Acid pKa: 7.3356404
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.301425
• LogD (pH = 7.4): 3.973817
• Log P: 4.3077135
• Molar Refractivity: 52.9435 cm^3
• Polarizability: 19.764095 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%