(1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane

• ChemBase ID: 125714
• Molecular Formular: C6H6Cl6
• Molecular Mass: 290.82984
• Monoisotopic Mass: 287.86006627
• SMILES: Cl[C@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
• Canonical SMILES: Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]([C@H]([C@H]1Cl)Cl)Cl
• InChI: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1
• InChIKey: JLYXXMFPNIAWKQ-LKPKBOIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane
• IUPAC Traditional name: α-hexachlorocyclohexane
• Synonyms: α-HCH; α-Benzenehexachloride; α-BHC; alpha-hexacloran(e); alpha-Lindane; Alpha-Hexachlorocyclohexane

Database IDs

• CAS Number: 319-84-6
• PubChem SID: 162220064
• PubChem CID: 727
• Chemspider ID: 16740741
• Wikipedia Title: Alpha-Hexachlorocyclohexane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3455415
• LogD (pH = 7.4): 4.3455415
• Log P: 4.3455415
• Molar Refractivity: 54.081 cm^3
• Polarizability: 22.464584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true