4-Thiazoleacetic acid

HCID 236262

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Basic information

CAS: 7504-44-1
Standard SMILES: O=C(O)Cc1cscn1
InChIKey: PISMJKGQNDOCGA-UHFFFAOYSA-N
Molecular formula: C5H5NO2S
Average molar mass: 143.17 g/mol
Monoisotopic mass: 143.0040994

Names & identifiers

Preferred name: 4-Thiazoleacetic acid
IUPAC: 2-(1,3-thiazol-4-yl)acetic acid
English name: 2-(1,3-thiazol-4-yl)acetic acid
Molecular formula: C5H5NO2S
Molecular weight: 143.16

Names & synonyms

7504-44-14-Thiazoleacetic acid2-(1,3-thiazol-4-yl)acetic acidDTXSID00284702RefChem:526955DTXCID80235853809-710-22-(Thiazol-4-yl)acetic acid2-(4-Thiazolyl)acetic Acid1,3-thiazol-4-ylacetic acidMFCD099919354-thiazolylacetic acid

Show more names

2-(Thiazol-4-yl)1,3-Thiazole-4-ylacetic acid4-Thiazoleacetic acid (8CI, 9CI, aci)2-(1,3-thiazol-4-yl)acetic acid - [T87367]1,3-thiazol-4-ylacetic acid(SALTDATA: FREE)

4-Thiazoleacetic acid hydrochloride(1,3-thiazol-4-yl)acetic acidNSC-38515NSC-4000091,3-thiazol-4-ylacetic acid hydrochloride2-(4-Thiazolyl)aceticAcid4-carboxymethylthiazole4-thiazole acetic acid

Database identifiers

CAS: 7504-44-1
PubChem CID: 236262
DTXSID: DTXSID00284702
UNII: FG2ETP7MCY
EC Number: 809-710-2

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 118

Physicochemical properties

Melting point: 139 °C · 139 °C
Boiling point: 313.7 · 313.7±17.0 °C(Predicted)
Density: 1.437 · 1.437±0.06 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, sealed storage, away from moisture
pka: 4.07 · 4.07±0.10(Predicted)
form: solid
Appearance: Light brown to brown Solid
InChI: InChI=1S/C5H5NO2S/c7-5(8)1-4-2-9-3-6-4/h2-3H,1H2,(H,7,8)
InChIKey: PISMJKGQNDOCGA-UHFFFAOYSA-N
SMILES: S1C=C(CC(O)=O)N=C1
FDA UNII: 2 ETP7MCY · FG2ETP7MCY
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310
WGK Germany: 3 · WGK 3
HS Code: 2934100090 · 2934100090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 3 Eye · Aquatic Chronic 3Eye Dam. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.