CAS 394223-15-5 1,2,3-Benzothiadiazole-5-carbaldehyde (HCID 18504697)

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Basic information

CAS: 394223-15-5
Standard SMILES: O=Cc1ccc2snnc2c1
InChIKey: BWKIBIZZLRPKFY-UHFFFAOYSA-N
Molecular formula: C7H4N2OS
Average molar mass: 164.19 g/mol
Monoisotopic mass: 164.00443393

Names & identifiers

Preferred name: 1,2,3-Benzothiadiazole-5-carbaldehyde
IUPAC: 1,2,3-benzothiadiazole-5-carbaldehyde
English name: 1,2,3-Benzothiadiazole-5-carboxaldehyde
Molecular formula: C7H4N2OS
Molecular weight: 164.18

Names & synonyms

394223-15-51,2,3-benzothiadiazole-5-carbaldehydeDTXSID30594245RefChem:214609DTXCID605450081,2,3-Benzothiadiazole-5-carboxaldehydebenzo[d][1,2,3]thiadiazole-5-carbaldehydeMFCD086902365-formylbenzothiadiazoleSCHEMBL2767305SCHEMBL7154097BWKIBIZZLRPKFY-UHFFFAOYSA-N

Show more names

5-Formyl-1,2,3-benzothiadiazole1,2,3-Benzothiadiazole-5-carboxaldehyde 95%1,2,3-BENZOTHIADIAZOLE-5-CARBOXALDEHYDE 97+%1,2,3-Benzothiadiazole-5-carboxaldehyde - [B94153]

SBB052329AKOS015918235PS-4119benzo[1,2,3]thiadiazole-5-carboxaldehydebenzo[d]1,2,3-thiadiazole-5-carbaldehydeDB-069809CS-0212137F77609

Database identifiers

CAS: 394223-15-5
PubChem CID: 18504697
DTXSID: DTXSID30594245
EC Number: 182-806-3

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Melting point: 102 · 102-104
Boiling point: 306.7 · 306.7±34.0 °C(Predicted)
Density: 1.477 · 1.477±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: Solid
pka: -1.68 · -1.68±0.30(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
Hazard Note: Harmful
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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.