(1,2-dichloro-1,2,2-trifluoroethyl)cyclohexane

• ChemBase ID: 15261
• Molecular Formular: C8H11Cl2F3
• Molecular Mass: 235.0741496
• Monoisotopic Mass: 234.01899037
• SMILES: C1CCCC(C1)C(C(Cl)(F)F)(Cl)F
• Canonical SMILES: FC(C(Cl)(F)F)(C1CCCCC1)Cl
• InChI: InChI=1S/C8H11Cl2F3/c9-7(11,8(10,12)13)6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: NTMQOCVGFBDYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-dichloro-1,2,2-trifluoroethyl)cyclohexane
• IUPAC Traditional name: (1,2-dichloro-1,2,2-trifluoroethyl)cyclohexane
• Synonyms: (1,2-Dichlorotrifluoroethyl)cyclohexane

Database IDs

• CAS Number: 219904-95-7
• MDL Number: MFCD00155754
• PubChem SID: 160978568
• PubChem CID: 2736858

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4673104
• LogD (pH = 7.4): 4.4673104
• Log P: 4.4673104
• Molar Refractivity: 47.6406 cm^3
• Polarizability: 17.997044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84°C/15mm; 96°C/35mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%