1,2,3-Thiadiazole-4-carbaldehyde

HCID 2737271

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Basic information

CAS: 27643-15-8
Standard SMILES: O=Cc1csnn1
InChIKey: JNEBZFFTOLBIKJ-UHFFFAOYSA-N
Molecular formula: C3H2N2OS
Average molar mass: 114.13 g/mol
Monoisotopic mass: 113.98878368

Names & identifiers

Preferred name: 1,2,3-Thiadiazole-4-carbaldehyde
IUPAC: thiadiazole-4-carbaldehyde
English name: 1,2,3-THIADIAZOLE-4-CARBALDEHYDE
Molecular formula: C3H2N2OS
Molecular weight: 114.13

Names & synonyms

1,2,3-thiadiazole-4-carbaldehyde27643-15-8DTXSID90371958RefChem:214676DTXCID00322991681-741-21,2,3-Thiadiazole-4-carboxaldehydethiadiazole-4-carbaldehydeMFCD02180762C3H2N2OS4-thiadiazolecarboxaldehydeSCHEMBL194886

Show more names

BUTTPARK 96\04-644-FORMYL-1,2,3-THIADIAZOLE1,2,3-Thiadiazole-4-carbaldehyde, 90+%1,2,3-Thiadiazole-4-carboxaldehyde 95+%1,2,3-Thiadiazole-4-carbaldehyde - [T94154]

SCHEMBL194887123-Thiadiazole-4-carboxaldehydeJNEBZFFTOLBIKJ-UHFFFAOYSA-N1,2,3-thiadiazol-4-carboxaldehydeSBB052333AKOS009157769PS-6034SY040861

Database identifiers

CAS: 27643-15-8
PubChem CID: 2737271
DTXSID: DTXSID90371958
EC Number: 681-741-2
Nikkaji: J832.851J

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 71.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 77.3

Physicochemical properties

Melting point: 85 °C · 85 °C
Boiling point: 221 ℃ · 221℃
Density: 1.481 · 1.481
Flash point: 87 ℃ · 87℃
storage temp.: 2 · 2-8°C
pka: -1.44 · -1.44±0.10(Predicted)
Appearance: White to off-white Solid
Sensitive: Air Sensitive
BRN: 113707 · 113707
InChI: InChI=1S/C3H2N2OS/c6-1-3-2-7-5-4-3/h1-2H
InChIKey: JNEBZFFTOLBIKJ-UHFFFAOYSA-N
SMILES: S1C=C(C=O)N=N1
CAS DataBase Reference: 27643 · 27643-15-8(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 · 36/37/38-43
Safety Statements: 26 · 26-36/37/39-36/37
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.