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319-85-7 molecular structure
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(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 and InChIs

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

Cite this record

CBID:126125 http://www.chembase.cn/molecule-126125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
319-85-7
EC Number
200-659-6
206-271-3
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3455415  LogD (pH = 7.4) 4.3455415 
Log P 4.3455415  Molar Refractivity 54.081 cm3
Polarizability 22.464584 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
≥300 °C expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
GV4375000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
21-25-40-50/53 expand Show data source
Safety Statements
22-36/37-45-60-61 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H301-H312-H351-H410 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P273-P280-P301 + P310-P501 expand Show data source
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 expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 mg/ampule neat expand Show data source
100 ng/μL in methanol expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 50 mg expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Empirical Formula (Hill Notation)
C6H6Cl6 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36584 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 33376 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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