Basic information
- CAS
30831-94-8- Standard SMILES
CCOC(=O)N1CSc2ccccc21- InChIKey
YDSIWJMQLZGKPN-UHFFFAOYSA-N- Molecular formula
- C10H11NO2S
- Average molar mass
- 209.27 g/mol
- Monoisotopic mass
- 209.05104977
Names & identifiers
- Preferred name
- 3-Benzothiazolinecarboxylic acid, ethyl ester
- IUPAC
- ethyl 2H-1,3-benzothiazole-3-carboxylate
- English name
- 2,3-Dihydro-3-benzothiazolecarboxylic acid ethyl ester
- Molecular formula
- C10H11NO2S
- Molecular weight
- 209.26
Names & synonyms
Ethyl 3-benzothiazolinecarboxylate30831-94-83-BENZOTHIAZOLINECARBOXYLIC ACID, ETHYL ESTERBRN 0980399DTXSID50184844RefChem:276918DTXCID901073352,3-Dihydro-3-benzothiazolecarboxylic acid ethyl esterSCHEMBL28119066Ethyl 1,3-benzothiazole-3(2H)-carboxylate3(2H)-Benzothiazolecarboxylic acid, ethyl ester
Database identifiers
- CAS
30831-94-8- PubChem CID
- 35528
- DTXSID
DTXSID50184844- Nikkaji
- J41.945A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 308 · 308.0±22.0 °C(Predicted)
- Density
- 1.282 · 1.282±0.06 g/cm3(Predicted)
- pka
- 0.18 · 0.18±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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