1,4-dichlorocyclohexane

• ChemBase ID: 111752
• Molecular Formular: C6H10Cl2
• Molecular Mass: 153.0496
• Monoisotopic Mass: 152.01595568
• SMILES: ClC1CCC(Cl)CC1
• Canonical SMILES: ClC1CCC(CC1)Cl
• InChI: InChI=1S/C6H10Cl2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4H2
• InChIKey: WQTINZDWAXJLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorocyclohexane
• IUPAC Traditional name: 1,4-dichlorocyclohexane
• Synonyms: 1,4-DICHLOROCYCLOHEXANE

Database IDs

• CAS Number: 16890-91-8
• PubChem SID: 162096847
• PubChem CID: 519304

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6031587
• LogD (pH = 7.4): 2.6031587
• Log P: 2.6031587
• Molar Refractivity: 37.047 cm^3
• Polarizability: 14.734138 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220767

MP Biomedicals Rare Chemical collection