(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
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Basic information
- CAS
945-03-9- Standard SMILES
O=C(O)Cn1c(=O)sc2ccccc21- InChIKey
SXOCCTHWTPGZHT-UHFFFAOYSA-N- Molecular formula
- C9H7NO3S
- Average molar mass
- 209.22 g/mol
- Monoisotopic mass
- 209.01466426
Names & identifiers
- Preferred name
- (2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
- IUPAC
- 2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid
- English name
- (2-OXO-1,3-BENZOTHIAZOL-3(2H)-YL)ACETIC ACID
- Molecular formula
- C9H7NO3S
- Molecular weight
- 209.22
Names & synonyms
945-03-9(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acidDTXSID00351605RefChem:206251DTXCID40302671(2-Oxo-benzothiazol-3-yl)-acetic acid2-(2-oxo-1,3-benzothiazol-3-yl)acetic acid2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetic acidMFCD007965032-(2-oxobenzo[d]thiazol-3(2H)-yl)acetic acid3(2H)-Benzothiazoleacetic acid, 2-oxo-2-(2-oxo-3-hydrobenzothiazol-3-yl)acetic acid
Show more names
IFLAB-BB F1641-0016Phenylephrine Impurity 97-d52-Oxo-3-benzothiazoleaceticacid2-(2-keto-1,3-benzothiazol-3-yl)acetic acid2-(2-oxo-1,3-benzothiazol-3-yl)ethanoic acid
A1DOBSCHEMBL105465922-Oxo-3-benzothiazolacetic acidSXOCCTHWTPGZHT-UHFFFAOYSA-N2-oxo-3-benzothiazolineacetic acidALBB-012648BBL008362SBB094184
Database identifiers
- CAS
945-03-9- PubChem CID
- 704583
- DTXSID
DTXSID00351605- EC Number
- 150-026-2、876-035-8
- Nikkaji
- J435.145B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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