(1R,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane

• ChemBase ID: 8826
• Molecular Formular: C8H10F5I
• Molecular Mass: 328.061486
• Monoisotopic Mass: 327.97473942
• SMILES: C1CC[C@@H]([C@@H](C1)I)C(C(F)(F)F)(F)F
• Canonical SMILES: I[C@@H]1CCCC[C@@H]1C(C(F)(F)F)(F)F
• InChI: InChI=1S/C8H10F5I/c9-7(10,8(11,12)13)5-3-1-2-4-6(5)14/h5-6H,1-4H2/t5-,6+/m0/s1
• InChIKey: DSLYPUILDQBYTC-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane
• IUPAC Traditional name: (1R,2R)-1-iodo-2-(pentafluoroethyl)cyclohexane
• Synonyms: cis-1-Iodo-2-(pentafluoroethyl)cyclohexane; trans-1-Iodo-2-(pentafluoroethyl)cyclohexane 97%

Database IDs

• CAS Number: 38787-68-7
• MDL Number: MFCD01862037; MFCD01861998
• PubChem SID: 160972133
• PubChem CID: 2775177

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.568144
• LogD (pH = 7.4): 4.568144
• Log P: 4.568144
• Molar Refractivity: 50.5284 cm^3
• Polarizability: 19.48381 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/6mm; 70°C/6mm
• Density: 1.766; 1.780
• Refractive Index: 1.4512; 1.4547

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false