4-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid
Basic information
- CAS
89139-50-4- Standard SMILES
O=C(O)CCCn1sc2ccccc2c1=O- InChIKey
XEAFJQMIKUQLNM-UHFFFAOYSA-N- Molecular formula
- C11H11NO3S
- Average molar mass
- 237.28 g/mol
- Monoisotopic mass
- 237.04596439
Names & identifiers
- Preferred name
- 4-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acid
- IUPAC
- 4-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid
- English name
- 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)butanoic acid
- Molecular formula
- C11H11NO3S
- Molecular weight
- 237.27
Names & synonyms
4-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanoic acidRefChem:513380861-311-289139-50-41,2-Benzisothiazole-2(3H)-butanoic acid, 3-oxo-4-(3-oxo-1,2-benzothiazol-2-yl)butanoic acid4-(3-oxobenzo[d]isothiazol-2(3H)-yl)butanoic acid4-(3-oxo-1,2-benzothiazol-2(3H)-yl)butanoic acidMFCD11868503CHEMBL3621673DTXSID30332745XEAFJQMIKUQLNM-UHFFFAOYSA-N
Show more names
4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)butanoic acid
PDA13950EBC-13658STK943042AKOS004911493CCG-200118VS-10950CS-0237727EN300-186607
Database identifiers
- CAS
89139-50-4- PubChem CID
- 462934
- DTXSID
DTXSID30332745- ChEMBL
CHEMBL3621673- EC Number
- 861-311-2
- Nikkaji
- J797.568F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 469.7 · 469.7±47.0 °C(Predicted)
- Density
- 1.389 · 1.389±0.06 g/cm3(Predicted)
- pka
- 4.63 · 4.63±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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, 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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