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

HCID 2735458CAS 192948-09-7

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Basic information

Standard SMILES: O=C(O)c1ccc2snnc2c1
InChIKey: OUIALVLMUYKKKS-UHFFFAOYSA-N
Molecular formula: C7H4N2O2S
Average molar mass: 180.19 g/mol
Monoisotopic mass: 179.99934855

Names & identifiers

Preferred name: 1,2,3-Benzothiadiazole-5-carboxylic acid
IUPAC: 1,2,3-benzothiadiazole-5-carboxylic acid
English name: 1,2,3-BENZOTHIADIAZOLE-5-CARBOXYLIC ACID
Molecular formula: C7H4N2O2S
Molecular weight: 180.18

Names & synonyms

1,2,3-benzothiadiazole-5-carboxylic acid192948-09-7DTXSID60370736RefChem:214610DTXCID30321770811-176-0Benzo[d][1,2,3]thiadiazole-5-carboxylic acidBenzo-1,2,3-thiadiazole-5-carboxylic acidMFCD015705521,2,3-Benzothiadiazole-5-carboxylicacidbenzo[d]1,2,3-thiadiazole-5-carboxylic acidCDS1_000255

Show more names

1,2,3-Benzothiazole-5-carboxylic acidForamsulfuron Impurity 1(nicosulfuron)5-Carboxy-1,2,3-benzothiadiazole, Benzo[d][1,2,3]thiadiazole-5-carboxylic acid

Maybridge1_002543DivK1c_001295SCHEMBL593649HMS548L13OUIALVLMUYKKKS-UHFFFAOYSA-NSHA94809SBB053282AKOS022178918

Database identifiers

CAS: 192948-09-7
PubChem CID: 2735458
DTXSID: DTXSID60370736
EC Number: 811-176-0

Properties

Computed structural properties

XLogP: 1.4
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: 221 · 221-225°C
Boiling point: 385.2 · 385.2±34.0 °C(Predicted)
Density: 1.608 · 1.608±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.21 · 3.21±0.30(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
Safety Statements: 24 · 24/25
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.