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319-84-6 molecular structure
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(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane

ChemBase ID: 137492
Molecular Formular: C6H6Cl6
Molecular Mass: 290.82984
Monoisotopic Mass: 287.86006627
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl
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+/m1/s1
InChIKey:
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

Cite this record

CBID:137492 http://www.chembase.cn/molecule-137492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane
IUPAC Traditional name
α-hexachlorocyclohexane
Synonyms
α-BHC
α-1,2,3,4,5,6-Hexachlorocyclohexane
α-HCH solution
α-BHC
α-1,2,3,4,5,6-Hexachlorocyclohexane
α-HCH
α-1,2,3,4,5,6-六氯环己烷
α-HCH 溶液
α-1,2,3,4,5,6-六氯环己烷
α-六六六
CAS Number
319-84-6
EC Number
200-659-6
206-270-8
MDL Number
MFCD00135946
Beilstein Number
7073451
PubChem SID
24872002
24860554
162231754
24858106
24862672
PubChem CID
727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 727 external link

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
156-161 °C(lit.) expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
GV3500000 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
2811 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
6.1 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 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
99% expand Show data source
Concentration
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
Empirical Formula (Hill Notation)
C6H6Cl6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 300683 external link
Packaging
250 mg in glass bottle
Sigma Aldrich - 33856 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 36658 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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