CAS 4100-13-4 1,2,3-Thiadiazole-4-carboxylic acid (HCID 351418)

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Basic information

CAS: 4100-13-4
Standard SMILES: O=C(O)c1csnn1
InChIKey: HJZYBDPHAHGHAZ-UHFFFAOYSA-N
Molecular formula: C3H2N2O2S
Average molar mass: 130.13 g/mol
Monoisotopic mass: 129.9836983

Overview

structure given in first source

Names & identifiers

Preferred name: 1,2,3-Thiadiazole-4-carboxylic acid
IUPAC: thiadiazole-4-carboxylic acid
English name: 1,2,3-THIADIAZOLE-4-CARBOXYLIC ACID
Molecular formula: C3H2N2O2S
Molecular weight: 130.13

Names & synonyms

1,2,3-thiadiazole-4-carboxylic acid4100-13-4DTXSID50325896RefChem:71412DTXCID40277012123-T-4CA670-282-3thiadiazole-4-carboxylic acidMFCD00052099[1,2,3]Thiadiazole-4-carboxylic acid4-thiadiazolecarboxylic acid4-Carboxy-1,2,3-thiadiazole

Show more names

4-thiadiazolecarboxylate1,2,3-Thiadiazole-4-carboxylic acid ,98%1,2,3-Thiadiazole-4-Carboxylic Acid(WX613780)

NSC521674SCHEMBL243344CHEMBL247337RARECHEM AL BE 0508BUTTPARK 30\06-44HJZYBDPHAHGHAZ-UHFFFAOYSA-NALBB-0266431,2,3-thiadiazole4-carboxylic acid

Database identifiers

CAS: 4100-13-4
PubChem CID: 351418
DTXSID: DTXSID50325896
ChEMBL: CHEMBL247337
EC Number: 670-282-3
Nikkaji: J740.367D

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 91.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 107

Physicochemical properties

Melting point: 224 °C · 224 °C
Boiling point: 322.3 · 322.3±34.0 °C(Predicted)
Density: 1.67 · 1.670±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 2.79 · 2.79±0.10(Predicted)
Appearance: Light yellow to yellow Solid
Water Solubility: Slightly soluble in water.
BRN: 113707 · 113707
InChI: 1S/C3H2N2O2S/c6-3(7)2-1-8-5-4-2/h1H,(H,6,7)
InChIKey: HJZYBDPHAHGHAZ-UHFFFAOYSA-N
SMILES: OC(=O)c1csnn1
CAS DataBase Reference: 4100 · 4100-13-4(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.