3-Acetyl-2-benzothiazolone
Basic information
- CAS
51360-57-7- Standard SMILES
CC(=O)n1c(=O)sc2ccccc21- InChIKey
PRMLFIZLUYYHCS-UHFFFAOYSA-N- Molecular formula
- C9H7NO2S
- Average molar mass
- 193.22 g/mol
- Monoisotopic mass
- 193.01974964
Names & identifiers
- Preferred name
- 3-Acetyl-2-benzothiazolone
- IUPAC
- 3-acetyl-1,3-benzothiazol-2-one
- English name
- 3-Acetyl-2-benzothiazolone
- Molecular formula
- C9H7NO2S
- Molecular weight
- 193.22
Names & synonyms
51360-57-73-ACETYL-2-BENZOTHIAZOLONEDTXSID60351020RefChem:276177DTXCID103020873-Acetylbenzo[d]thiazol-2(3H)-one3-acetyl-1,3-benzothiazol-2-one3-acetyl-2,3-dihydro-1,3-benzothiazol-2-oneMFCD007961993-acetyl-2-oxo-3-hydrobenzothiazoleTimTec1_006354SCHEMBL4616310
Show more names
2(3H)-Benzothiazolone, 3-acetyl-
HMS1552A18AKOS0027601603-Acetyl-1,3-benzothiazol-2(3H)-one3-ACETYL-3H-BENZOTHIAZOL-2-ONEST058453
Database identifiers
- CAS
51360-57-7- PubChem CID
- 689052
- DTXSID
DTXSID60351020- EC Number
- 149-976-0
- Nikkaji
- J944.739C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 55 °C · 55.00°C - 57.00°C
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]
P264, P270, P301+P317, P330, 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%)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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