Methyl 2,1,3-benzothiadiazole-5-carboxylate

HCID 696381CAS 175204-21-4

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Basic information

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 properties

XLogP: 1.6
Topological polar surface area: 80.3 Å²
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

GHS classification

GHS Classification · 4 items

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.