Methyl 1,2,3-benzothiadiazole-6-carboxylate
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Basic information
- CAS
39588-43-7- Standard SMILES
COC(=O)c1ccc2nnsc2c1- InChIKey
RLPJBFFHKGWDAY-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2S
- Average molar mass
- 194.21 g/mol
- Monoisotopic mass
- 194.01499861
Names & identifiers
- Preferred name
- Methyl 1,2,3-benzothiadiazole-6-carboxylate
- IUPAC
- methyl 1,2,3-benzothiadiazole-6-carboxylate
- English name
- 1,2,3-Benzothiadiazole-6-carboxylic acid methyl ester
- Molecular formula
- C8H6N2O2S
- Molecular weight
- 194.21
Names & synonyms
methyl 1,2,3-benzothiadiazole-6-carboxylate39588-43-7ZINC227771Methyl benzo[d][1,2,3]thiadiazole-6-carboxylateBenzo[1,2,3]thiadiazole-6-carboxylic acid methyl esterCOC(=O)c1ccc2c(c1)snn2SCHEMBL507588RLPJBFFHKGWDAY-UHFFFAOYSA-NCCG-17955MFCD00749302STK009865ZINC00227771
Show more names
1,2,3-Benzothiadiazole-6-carboxylic acid methyl ester
AKOS000650142COC(=O)C1=CC2=C(C=C1)N=NS2ZINC000000227771DS-020792methylbenzo(d)(123)thiadiazole6carboxylateMETHYL123BENZOTHIADIAZOLE6CARBOXYLATEAG-690/10024064SR-01000455521
Database identifiers
- CAS
39588-43-7- PubChem CID
- 760156
- Nikkaji
- J89.296C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Boiling point
- 304.4 · 304.4±34.0 °C(Predicted)
- Density
- 1.413 · 1.413±0.06 g/cm3(Predicted)
- pka
- -3.9 · -3.90±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
1 records
Compound notes
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