4-Thiazolecarboxylic acid
Basic information
- CAS
3973-08-8- Standard SMILES
O=C(O)c1cscn1- InChIKey
HMVYYTRDXNKRBQ-UHFFFAOYSA-N- Molecular formula
- C4H3NO2S
- Average molar mass
- 129.14 g/mol
- Monoisotopic mass
- 128.98844934
Names & identifiers
- Preferred name
- 4-Thiazolecarboxylic acid
- IUPAC
- 1,3-thiazole-4-carboxylic acid
- English name
- 4-Thiazolecarboxylic acid
- Molecular formula
- C4H3NO2S
- Molecular weight
- 129.14
Names & synonyms
Thiazole-4-carboxylic acid4-Thiazolecarboxylic acid3973-08-81,3-THIAZOLE-4-CARBOXYLIC ACIDUE1ZOP7MLZ4-thiazole carboxylic acidNSC 195467NSC-195467DTXSID30307857RefChem:526974DTXCID60258984628-056-7
Show more names
3973/8/8AKOS BB-9161TIMTEC-BB SBB0101664-Carboxy-1,3-thiazole4-Thiazolecarboxylic acid 97%
4-ThiazolecarboxylicacidMFCD00623589UNII-UE1ZOP7MLZ4-CARBOXYTHIAZOLEthiazole 4-carboxylic acidSCHEMBL1653374-Thiazolecarboxylic acid, 97%GEO-03751
Database identifiers
- CAS
3973-08-8- PubChem CID
- 304271
- DTXSID
DTXSID30307857- ChEMBL
CHEMBL1236484- UNII
- UE1ZOP7MLZ
- EC Number
- 628-056-7
- Nikkaji
- J138.315I
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 106
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 195 · 195-199 °C (lit.)
- Boiling point
- 191 °C · 191 °C
- Density
- 1.525 · 1.525±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.57 · 3.57±0.10(Predicted)
- color
- White to Off-White
- λmax
- 230 nm · 230nm(EtOH)(lit.)
- InChI
- InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
- InChIKey
- HMVYYTRDXNKRBQ-UHFFFAOYSA-N
- SMILES
- S1C=C(C(O)=O)N=C1
- CAS DataBase Reference
- 3973 · 3973-08-8(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (13%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29341000
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses4-Thiazolecarboxylic Acid (cas# 3973-08-8) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
35 records
Compound notes
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