undecafluorocyclohexane-1-carbonyl chloride

• ChemBase ID: 57329
• Molecular Formular: C7ClF11O
• Molecular Mass: 344.5097352
• Monoisotopic Mass: 343.94620272
• SMILES: C1(C(C(C(C(C1(F)C(=O)Cl)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ClC(=O)C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C7ClF11O/c8-1(20)2(9)3(10,11)5(14,15)7(18,19)6(16,17)4(2,12)13
• InChIKey: JBOWALSHDVHATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecafluorocyclohexane-1-carbonyl chloride
• IUPAC Traditional name: undecafluorocyclohexane-1-carbonyl chloride
• Synonyms: Undecafluorocyclohexanecarbonyl chloride; Perfluorocyclohexanecarbonyl chloride

Database IDs

• CAS Number: 58816-79-8
• MDL Number: MFCD00156086
• PubChem SID: 162062092
• PubChem CID: 2778064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0034304
• LogD (pH = 7.4): 4.0034304
• Log P: 4.0034304
• Molar Refractivity: 37.5933 cm^3
• Polarizability: 15.183901 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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