2,4-Dimethyl-1,3-thiazole-5-carbaldehyde

HCID 2776249

Notes Reactions

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Basic information

CAS: 95453-54-6
Standard SMILES: Cc1nc(C)c(C=O)s1
InChIKey: XAHWXDLKIYXDCK-UHFFFAOYSA-N
Molecular formula: C6H7NOS
Average molar mass: 141.19 g/mol
Monoisotopic mass: 141.02483502

Names & identifiers

Preferred name: 2,4-Dimethyl-1,3-thiazole-5-carbaldehyde
IUPAC: 2,4-dimethyl-1,3-thiazole-5-carbaldehyde
English name: 2,4-DIMETHYL-1,3-THIAZOLE-5-CARBALDEHYDE
Molecular formula: C6H7NOS
Molecular weight: 141.19

Names & synonyms

2,4-dimethyl-1,3-thiazole-5-carbaldehydeRefChem:443717626-115-195453-54-62,4-dimethylthiazole-5-carbaldehyde2,4-Dimethylthiazole-5-carboxaldehyde5-Thiazolecarboxaldehyde, 2,4-dimethyl-2,4-DIMETHYL-1,3-THIAZOLE-5-CARBOXALDEHYDEMFCD034073202,4-Dimethyl-5-formyl-1,3-thiazoleiflab-bb f2124-02205-thiazolecarboxaldehyde, 2,4-dimethyl- (9ci)

Show more names

2,4-Dimethylthiazol-5-carbaldehyde2,4-dimethylthaizole-5-carbaldehyde

5-thiazolecarboxaldehyde,2,4-dimethyl-SCHEMBL454739SCHEMBL1042202DTXSID20379922XAHWXDLKIYXDCK-UHFFFAOYSA-NSBB0862012,4-dimethylthiazol-5-carboxaldehydeAKOS007930894

Database identifiers

CAS: 95453-54-6
PubChem CID: 2776249
DTXSID: DTXSID20379922
EC Number: 626-115-1

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 118

Physicochemical properties

Melting point: 23 · 23-27 °C(lit.)
Boiling point: 64 °C · 64 °C
Density: 1.213 · 1.213±0.06 g/cm3(Predicted)
Flash point: 210 °F · 210 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 2.25 · 2.25±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2934100090 · 2934100090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.6%): 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]；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)

Aggregated GHS information provided per 41 reports by companies from 4 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 (100%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
hs_code: 2934100090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Hazard statements: H302-H312-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2,4-Dimethylthiazole-5-carboxaldehyde is used to synthesize tetrasubstituted ethylenediamine-based derivs. as potent anticancer hFTase inhibitors. It is also used to prepare piperazinyl benzimidazoles as antagonists of gonadotropin-releasing hormone receptor.