Methyl 2,1,3-benzothiadiazole-5-carboxylate
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Basic information
- CAS
175204-21-4- Standard SMILES
COC(=O)c1ccc2nsnc2c1- InChIKey
LRMFSMKHXKDUDG-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2S
- Average molar mass
- 194.21 g/mol
- Monoisotopic mass
- 194.01499843
Names & identifiers
- Preferred name
- Methyl 2,1,3-benzothiadiazole-5-carboxylate
- IUPAC
- methyl 2,1,3-benzothiadiazole-5-carboxylate
- English name
- METHYL BENZO-2,1,3-THIADIAZOLE-5-CARBOXYLATE
- Molecular formula
- C8H6N2O2S
- Molecular weight
- 194.21
Names & synonyms
175204-21-4methyl 2,1,3-benzothiadiazole-5-carboxylateDTXSID30351299RefChem:353510DTXCID10302365Methyl benzo-2,1,3-thiadiazole-5-carboxylatemethyl benzo[c][1,2,5]thiadiazole-5-carboxylateMFCD001739482,1,3-Benzothiadiazole-5-carboxylic acid, methyl esterChemDiv3_004480Methyl benzo-2,1,3-thiadizole-5-carboxylatemethyl benzo[c]1,2,5-thiadiazole-5-carboxylate
Show more names
BUTTPARK 33\04-31RARECHEM AL BF 10945-Bromo-212-fluorobenzylamine&hydrochloride2,1,3-benzothiadiazole-5-carboxylic acid methyl esterBENZO-2,1,3-THIADIAZOLE-5-CARBOXYLIC ACID METHYL ESTER
2,1,3-Benzothiadiazole-5-carboxylicacid, methyl esterSCHEMBL1681173LRMFSMKHXKDUDG-UHFFFAOYSA-NHMS1485L14CCG-43204SBB053989AKOS001664001SDCCGMLS-0066194.P001
Database identifiers
- CAS
175204-21-4- PubChem CID
- 696381
- DTXSID
DTXSID30351299- EC Number
- 673-062-5
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- 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
- Melting point
- 90 · 90-92°C
- Boiling point
- 292.1 · 292.1±13.0 °C(Predicted)
- Density
- 1.413 · 1.413±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- -0.85 · -0.85±0.36(Predicted)
- Appearance
- Light yellow to light brown Solid
- CAS DataBase Reference
- 175204 · 175204-21-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37
- Hazard Note
- Irritant
- HS Code
- 2934999090 · 2934999090
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2934999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
9 records
Compound notes
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