1-chloro(2H11)cyclohexane

• ChemBase ID: 135001
• Molecular Formular: C6H11Cl
• Molecular Mass: 118.60454
• Monoisotopic Mass: 118.05492803
• SMILES: C1CCC(CC1)Cl
• Canonical SMILES: ClC1CCCCC1
• InChI: InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: UNFUYWDGSFDHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro(^2H₁₁)cyclohexane
• IUPAC Traditional name: 1-chloro(^2H₁₁)cyclohexane
• Synonyms: Chlorocyclohexane-d11; 氯代环己烷-d11

Database IDs

• MDL Number: MFCD01317347
• PubChem SID: 162229276
• PubChem CID: 11819102

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6352854
• LogD (pH = 7.4): 2.6352854
• Log P: 2.6352854
• Molar Refractivity: 32.3265 cm^3
• Polarizability: 12.865816 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44 °C(lit.)
• Boiling Point: 142 °C(lit.)
• Density: 1.091 g/mL at 25 °C
• Mass Shift: M+11

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 129.45 by atom % calculation
• Empirical Formula (Hill Notation): C6D11Cl

DETAILS

Sigma Aldrich - 614858

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.