Thiazole-5-carboxylic acid

HCID 84494

Notes Reactions

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Basic information

CAS: 14527-41-4
Standard SMILES: O=C(O)c1cncs1
InChIKey: YZVFSQQHQPPKNX-UHFFFAOYSA-N
Molecular formula: C4H3NO2S
Average molar mass: 129.14 g/mol
Monoisotopic mass: 128.98844951

Names & identifiers

Preferred name: Thiazole-5-carboxylic acid
IUPAC: 1,3-thiazole-5-carboxylic acid
English name: Thiazole-5-carboxylic acid
Molecular formula: C4H3NO2S
Molecular weight: 129.14

Names & synonyms

Thiazole-5-carboxylic acid14527-41-45-Thiazolecarboxylic acidEINECS 238-545-3DTXSID40162959RefChem:897666DTXCID0085450238-545-31,3-thiazole-5-carboxylic acidMFCD034285395-ThiazolecarboxylicacidGEO-02589

Show more names

AKOS BB-9162RARECHEM AL BE 12615-Carboxy-1,3-thiazoleThiazole-5-carboxylicaci1,3-Thiazole-5-carboxyic acidThiazole-5-carboxylic acid ,98%

AKOS001283243CS-W003082AB15430PS-5457T2495Z204146918Thiazole-5-carboxylicBB 0259225

Database identifiers

CAS: 14527-41-4
PubChem CID: 84494
DTXSID: DTXSID40162959
EC Number: 238-545-3
Nikkaji: J241.284E

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 106

Physicochemical properties

Melting point: 190 · 190-198
Boiling point: 107 · 107-108 °C(Press: 10 Torr)
Density: 1.525 · 1.525±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder
pka: 3.07 · 3.07±0.10(Predicted)
color: Lemon to amber
InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7)
InChIKey: YZVFSQQHQPPKNX-UHFFFAOYSA-N
SMILES: S1C(C(O)=O)=CN=C1
CAS DataBase Reference: 14527 · 14527-41-4(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P261-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 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.