1,4-dichlorohexane

• ChemBase ID: 53559
• Molecular Formular: C6H12Cl2
• Molecular Mass: 155.06548
• Monoisotopic Mass: 154.03160574
• SMILES: ClC(CC)CCCCl
• Canonical SMILES: ClCCCC(CC)Cl
• InChI: InChI=1S/C6H12Cl2/c1-2-6(8)4-3-5-7/h6H,2-5H2,1H3
• InChIKey: QUBRHRAWRVZUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorohexane
• IUPAC Traditional name: 1,4-dichlorohexane
• Synonyms: 1,4-Dichlorohexane

Database IDs

• MDL Number: MFCD17012618
• PubChem SID: 162058322
• PubChem CID: 521287

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0169244
• LogD (pH = 7.4): 3.0169244
• Log P: 3.0169244
• Molar Refractivity: 39.1084 cm^3
• Polarizability: 15.444749 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false