(1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane

• ChemBase ID: 126125
• 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-
• InChIKey: JLYXXMFPNIAWKQ-CDRYSYESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane
• IUPAC Traditional name: hexa
• Synonyms: β-HCH solution; β-1,2,3,4,5,6-Hexachlorocyclohexane; β-HCH; β-HCH; β-Benzenehexachloride; β-BHC; Beta-Hexachlorocyclohexane; β-BHC; BHC β-isomer; β-BHC; β-HCH 溶液; β-1,2,3,4,5,6-六氯环己烷; β-六六六; β-六六六

Database IDs

• CAS Number: 319-85-7
• EC Number: 206-271-3; 200-659-6
• MDL Number: MFCD00135948
• Beilstein Number: 1907338
• PubChem SID: 24860177; 162220466; 24872003; 24862586
• PubChem CID: 727
• CHEBI ID: 28428
• CHEMBL: 389022
• Chemspider ID: 10468512
• Wikipedia Title: Beta-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

PROPERTIES

Physical Property

• Melting Point: ≥300 °C
• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: GV4375000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1230; 3077
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 21-25-40-50/53
• Safety Statements: 22-36/37-45-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H301-H312-H351-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 mg/ampule neat; 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C6H6Cl6

DETAILS

Sigma Aldrich - 36584

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 33376

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH