2,1,3-Benzothiadiazole-5-carboxylic acid

HCID 602011CAS 16405-98-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc2nsnc2c1
InChIKey: YHMXJZVGBCACMT-UHFFFAOYSA-N
Molecular formula: C7H4N2O2S
Average molar mass: 180.19 g/mol
Monoisotopic mass: 179.99934837

Names & identifiers

Preferred name: 2,1,3-Benzothiadiazole-5-carboxylic acid
IUPAC: 2,1,3-benzothiadiazole-5-carboxylic acid
English name: 2,1,3-Benzothiadiazole-5-carboxylic acid
Molecular formula: C7H4N2O2S
Molecular weight: 180.19

Names & synonyms

2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-4DTXSID80345128RefChem:80491DTXCID80296202672-956-2YHMXJZVGBCACMT-UHFFFAOYSA-NBenzo[c][1,2,5]thiadiazole-5-carboxylic acidMFCD01647555F0920-1420benzo[c]1,2,5-thiadiazole-5-carboxylic acid4ddm

Show more names

BUTTPARK 46\04-59RARECHEM AL BE 1094TIMTEC-BB SBB0073901,2,3-BENZOTHIADIAZOLE-5-CARBOXYLIC ACIDBENZO[1,2,5]THIADIAZOLE-5-CARBOXYLIC ACIDBENZO-1,2,3-THIADIAZOLE-5-CARBOXYLIC ACIDBENZO-2,1,3-THIADIAZOLE-5-CARBOXYLIC ACID2,1,3-Benzothiadiazole-5-carboxylicacid,97%

TimTec1_002664SCHEMBL257289HMS1541J02SMSSF-0015362ALBB-029054BBL010380SBB007390STK712974

Database identifiers

CAS: 16405-98-4
PubChem CID: 602011
DTXSID: DTXSID80345128
EC Number: 672-956-2

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 91.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 229 °C · 229 °C
Boiling point: 368.7 · 368.7±15.0 °C(Predicted)
Density: 1.608 · 1.608±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.16 · 3.16±0.30(Predicted)
Appearance: Light brown to brown Solid
CAS DataBase Reference: 16405 · 16405-98-4(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 · 36/37/38-41-37/38
Safety Statements: 26 · 26-36/37/39-24/25-39
HazardClass: 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.