Basic information
- CAS
1192-52-5- Standard SMILES
O=c1ssc(Cl)c1Cl- InChIKey
QGSRKGWCQSATCL-UHFFFAOYSA-N- Molecular formula
- C3Cl2OS2
- Average molar mass
- 187.1 g/mol
- Monoisotopic mass
- 185.8767624
Overview
4,5-Dichloro-3H-1,3-dithiol-2-one is a fda approved slimicide for use in food-contact paper and paperboard.
Names & identifiers
- Preferred name
- 4,5-Dichloro-1,2-dithiol-3-one
- IUPAC
- 4,5-dichlorodithiol-3-one
- English name
- Dichloro-1,2-dithiacyclopentenone
- Molecular formula
- C3Cl2OS2
- Molecular weight
- 187.07
Names & synonyms
4,5-Dichloro-3H-1,2-dithiol-3-one1192-52-54,5-Dichloro-1,2-dithiol-3-one4,5-Dichloro-3-oxo-1,2-dithiole4,5-Dichloro-1,2-dithiacyclopentenone4,5-Dichloro-3H-1,2-dithiole-3-oneDTXSID60325183H-1,2-DITHIOLE-3-ONE, 4,5-DICHLORO-N864R2B87OMICROBAN 86NSC-135976DARACIDE 7802
Show more names
DDCP2,2-Diphenyl-3-butynamidedichloro-1,2-dithiol-3-one2,3-Dichloro-1,2-dithiol-3-oneDichloro-1,2-dihiacyclopenenone4,5-Dichlor-3H-1,2-dithiol-3-on4,5-dichloro-3h-2-dithiole-3-one
DTXCID4012518RefChem:96455214-754-5Dichloro-1,2-dithiacyclopentenone4,5-dichlorodithiol-3-one3H-1,2-Dithiol-3-one, 4,5-dichloro-MFCD00043025NSC135976
Database identifiers
- CAS
1192-52-5- PubChem CID
- 14503
- DTXSID
DTXSID6032518
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 165
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point61 °C
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 52 · 52-56 °C
- Flash point
- 200 °C · 200 °C
- storage temp.
- 2 · 2-8°C
- form
- Solid
- BRN
- 1342220 · 1342220
- InChI
- InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
- InChIKey
- QGSRKGWCQSATCL-UHFFFAOYSA-N
- SMILES
- S1C(Cl)=C(Cl)C(=O)S1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 4,5-dichloro-3H-1,2-dithiol-3-one
3H-1,2-Dithiol-3-one, 4,5-dichloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- wgk
- 3
- rtecs
- JP1290000
- ridadr
- 2811
- Toxicity
- mouse,LD50,intravenous,13mg/kg (13mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07423,
- risk_code
- 25-37/38
- Signal word
- Danger
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses4,5-Dichloro-3H-1,2-dithiol-3-one (Dichloro-1,2-dithiacyclopentenone) is an E. coli FabH inhibitor (IC50: 2.9 μM). 4,5-Dichloro-3H-1,2-dithiol-3-one can be used as a slimicide in the manufacture of food-contact paper and paperboard [1][2].
Suppliers64 total
湖北博杰生物科技有限公司0713-2060728 15629612610 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Sirichem (Zhangjiakou) Sci-Tech.Co.,Ltd.+86-15831567206
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
天津羲泽润科技有限公司18622687818 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
Related reactions
4 records
Compound notes
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