Basic information
- CAS
39205-62-4- Standard SMILES
O=c1[nH]c2c(Cl)cccc2s1- InChIKey
MBFOZAKOORJAMK-UHFFFAOYSA-N- Molecular formula
- C7H4ClNOS
- Average molar mass
- 185.63 g/mol
- Monoisotopic mass
- 184.97021243
Names & identifiers
- Preferred name
- 4-chlorobenzothiazol-2(3H)-one
- IUPAC
- 4-chloro-3H-1,3-benzothiazol-2-one
- English name
- 4-Choro-2(3H)-benzothiazolone
- Molecular formula
- C7H4ClNOS
- Molecular weight
- 185.63
Names & synonyms
4-Chloro-2(3H)-benzothiazolone4-Chlorobenzothiazol-2(3H)-one2(3H)-Benzothiazolone, 4-chloro-EINECS 254-354-8DTXSID40192458RefChem:98555DTXCID50114949254-354-839205-62-44-Chlorobenzo[d]thiazol-2(3H)-one4-Choro-2(3H)-benzothiazolone2-Hydroxy-4-chloro benzothiozole
Show more names
CHBT4-CHLOROBENZOTHIAZOLONE4-chlorobenzothiazol-2-onePhenyl Acetate Impurity 812-Benzothiazolol, 4-chloro-4-CHARO-2(3H)BENZOTHIAZOLONEHydroxy chloro benzothiozole4-chlorobenzo[d]thiazol-2-ol4-Chloro-3H-benzothiazol-2-one
4-chloro-3H-1,3-benzothiazol-2-oneMFCD007963064-chloro-1,3-benzothiazol-2-olAKOS0159607074-chloro-1,3-benzothiazol-2(3H)-oneDS-18275F150464-chloro-2,3-dihydro-1,3-benzothiazol-2-one
Database identifiers
- CAS
39205-62-4- PubChem CID
- 94494
- DTXSID
DTXSID40192458- ChEMBL
CHEMBL1650264- EC Number
- 254-354-8
- Nikkaji
- J261.338G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Melting point
- 204 · 204-205°C
- Density
- 1.515 · 1.515±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.35 · 9.35±0.20(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
- InChIKey
- MBFOZAKOORJAMK-UHFFFAOYSA-N
- SMILES
- S1C2=CC=CC(Cl)=C2NC1=O
- CAS DataBase Reference
- 39205 · 39205-62-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- HS Code
- 29342000 · 29342000
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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
- hs_code
- 29342000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses4-Choro-2(3H)-benzothiazolone is an intermediate in the herbicide glyphosate.
Upstream & downstream products
Upstream raw materials
Suppliers88 total
济南药德生物科技有限公司17805033575; 17805033575 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司
Related reactions
2 records
Compound notes
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