CAS 71605-72-6 2,1,3-Benzothiadiazole-5-carbaldehyde (HCID 2776290)

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Basic information

CAS: 71605-72-6
Standard SMILES: O=Cc1ccc2nsnc2c1
InChIKey: GEFIFDVQYCPLHC-UHFFFAOYSA-N
Molecular formula: C7H4N2OS
Average molar mass: 164.19 g/mol
Monoisotopic mass: 164.00443393

Names & identifiers

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

Names & synonyms

2,1,3-benzothiadiazole-5-carbaldehyde71605-72-6DTXSID90379959RefChem:241859DTXCID50330985865-443-1benzo[c][1,2,5]thiadiazole-5-carbaldehyde2,1,3-Benzothiadiazole-5-CarboxaldehydeMFCD00457949benzo[1,2,5]thiadiazole-5-carbaldehydeSCHEMBL1336598AMY9194

Show more names

BUTTPARK 75\50-32Veratric Acid Impurity 1piazthiole-5-carbaldehyde5-ForMyl-2,1,3-benzothiadiazole2,1,3-benzothiadiazole-6-carbaldehyde2,1,3-benzothiadiazole-6-carboxaldehyde

5-formylbenzo-2,1,3-thiadiazoleALBB-007840AKOS005072973CS-W003937HA-0843benzo[1,2,5]thiadiazol-5-carbaldehydeAC-26505BP-10366

Database identifiers

CAS: 71605-72-6
PubChem CID: 2776290
DTXSID: DTXSID90379959
EC Number: 865-443-1

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: 90 °C · 90 °C
Boiling point: 291.9 · 291.9±13.0 °C(Predicted)
Density: 1.477 · 1.477±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: crystalline powder
pka: -0.78 · -0.78±0.36(Predicted)
color: Cream
InChI: InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
InChIKey: GEFIFDVQYCPLHC-UHFFFAOYSA-N
SMILES: N1=C2C=CC(C=O)=CC2=NS1
CAS DataBase Reference: 71605 · 71605-72-6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332
Precautionary statements: 501 · P501-P261-P270-P271-P264-P301+P312+P330-P304+P340+P312
Hazard Codes

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): 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)

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2934999090
risk_code: 36/37/38-41-37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25-39
hazard_class: IRRITANT
Hazard statements: H302+H332
Precautionary statements: P501-P261-P270-P271-P264-P301+P312+P330-P304+P340+P312