1,2-Thiazole-4-carboxylic acid
Basic information
- CAS
822-82-2- Standard SMILES
O=C(O)c1cnsc1- InChIKey
PCXTYKGTWQCNJI-UHFFFAOYSA-N- Molecular formula
- C4H3NO2S
- Average molar mass
- 129.14 g/mol
- Monoisotopic mass
- 128.98844951
Names & identifiers
- Preferred name
- 1,2-Thiazole-4-carboxylic acid
- IUPAC
- 1,2-thiazole-4-carboxylic acid
- English name
- 4-Carboxyisothiazole
- Molecular formula
- C4H3NO2S
- Molecular weight
- 129.14
Names & synonyms
822-82-21,2-thiazole-4-carboxylic acidDTXSID00497956RefChem:216517DTXCID00448766831-875-4isothiazole-4-carboxylic acid4-CARBOXYISOTHIAZOLE4-isothiazolecarboxylic acidMFCD08704791CHEMBL3932264-isothiazolecarboxylic
Show more names
4 Carboxyisothiazole,4Carboxyisothiazole
isothiazole-4-carboxylicacidSCHEMBL199638Isothiazol-4-carbonsaeureorb1220864orb1302664CS-D0308BDBM50216532EBC-06140
Database identifiers
- CAS
822-82-2- PubChem CID
- 12430656
- DTXSID
DTXSID00497956- ChEMBL
CHEMBL393226- EC Number
- 831-875-4
Properties
Computed structural properties
- XLogP
- 0.5
- 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
Physicochemical properties
- Melting point
- 162 °C · 162 °C
- Boiling point
- 175.8 · 175.8±23.0 °C(Predicted)
- Density
- 1.525 · 1.525±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.47 · 3.47±0.22(Predicted)
- Appearance
- Off-white to light yellow Solid
- CAS DataBase Reference
- 822 · 822-82-2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H302-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H302-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
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Related reactions
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Compound notes
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