Basic information
- CAS
41526-42-5- Standard SMILES
S=c1sc2ccccc2n1CCl- InChIKey
XHZRTBILUWRQBR-UHFFFAOYSA-N- Molecular formula
- C8H6ClNS2
- Average molar mass
- 215.7 g/mol
- Monoisotopic mass
- 214.9630192
Names & identifiers
- Preferred name
- 3-(Chloromethyl)-1,3-benzothiazole-2(3H)-thione
- IUPAC
- 3-(chloromethyl)-1,3-benzothiazole-2-thione
- English name
- N-Chloromethylbenzothiazole-2-thione
- Molecular formula
- C8H6ClNS2
- Molecular weight
- 215.72
Names & synonyms
41526-42-5DTXSID903529293-(Chloromethyl)-1,3-benzothiazole-2(3H)-thioneRefChem:275257DTXCID10303993N-Chloromethyl-benzothiazole-2-thione3-(chloromethyl)-1,3-benzothiazole-2-thionen-chloromethylbenzothiazole-2-thione3-(chloromethyl)benzo[d]thiazole-2(3H)-thioneMFCD007963143-chloromethyl-3h-benzothiazol-2-thione3-(chloromethyl)-3-hydrobenzothiazole-2-thione
Show more names
LABOTEST-BB LT00441163N-Chloromethylbenzothiazole-2-thione,98%2(3H)-Benzothiazolethione, 3-(chloromethyl)-N-Chloromethyl-2-mercaptobenzothiazole-2-thione
3-chloromethyl-3h-benzothiazole-2-thioneSCHEMBL3393854SBB016977AKOS002663070FS-43233-chloromethyl-2-thioxobenzothiazolidine3-(Chloromethyl)-2-benzothiazolinethioneST50306840
Database identifiers
- CAS
41526-42-5- PubChem CID
- 736121
- DTXSID
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 60.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 126 · 126-131 °C
- Boiling point
- 338.9 · 338.9±44.0 °C(Predicted)
- Density
- 1.3867 · 1.3867 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- pka
- -4.76 · -4.76±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H332-H312-H315-H319
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 43 · 43-38-21/22
- Safety Statements
- 36 · 36/37-24
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 43-38-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37-24
- Hazard statements
- H335-H302-H332-H312-H315-H319
- Precautionary statements
- P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers9 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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