CAS 73931-63-2 Methyl benzo[d]thiazole-6-carboxylate (HCID 595763)

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Basic information

CAS: 73931-63-2
Standard SMILES: COC(=O)c1ccc2ncsc2c1
InChIKey: ISXQEAJOCDXKAU-UHFFFAOYSA-N
Molecular formula: C9H7NO2S
Average molar mass: 193.22 g/mol
Monoisotopic mass: 193.01974964

Names & identifiers

Preferred name: Methyl benzo[d]thiazole-6-carboxylate
IUPAC: methyl 1,3-benzothiazole-6-carboxylate
English name: 6-Benzothiazolecarboxylicacid,methylester(9CI)
Molecular formula: C9H7NO2S
Molecular weight: 193.22

Names & synonyms

Methyl benzo[d]thiazole-6-carboxylate73931-63-2Methyl 1,3-benzothiazole-6-carboxylateMethyl benzothiazole-6-carboxylateMFCD17018863SCHEMBL507242Methylbenzo[d]thiazole-6-carboxylateSY069140CS-0187525C76362EN300-8430516-Benzothiazolecarboxylic acid methyl ester

Show more names

6-Benzothiazolecarboxylicacid,methylester(9CI)6-Benzo[d]thiazolecarboxylica acid methyl ester, 97%

benzothiazole-6-carboxylic acSCHEMBL3053748SCHEMBL27177553DTXSID40344293AKOS016006876AC-27171AS-63102DA-17078

Database identifiers

CAS: 73931-63-2
PubChem CID: 595763
DTXSID: DTXSID40344293
Nikkaji: J1.401.888C

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 67.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 210

Physicochemical properties

Melting point: 106 · 106-107 °C
Boiling point: 309.9 · 309.9±15.0 °C(Predicted)
Density: 1.34 · 1.340±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -0.35 · -0.35±0.10(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405

Safety & regulation

Safety data

Signal word: warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405