Basic information
- CAS
22131-56-2- Standard SMILES
Cc1nsc(Cl)c1C(=O)O- InChIKey
PZCNDQRCYHJSTL-UHFFFAOYSA-N- Molecular formula
- C5H4ClNO2S
- Average molar mass
- 177.61 g/mol
- Monoisotopic mass
- 176.9651272
Names & identifiers
- Preferred name
- 5-Chloro-3-methyl-1,2-thiazole-4-carboxylic acid
- IUPAC
- 5-chloro-3-methyl-1,2-thiazole-4-carboxylic acid
- English name
- 4-Isothiazolecarboxylic acid, 5-chloro-3-methyl-
- Molecular formula
- C5H4ClNO2S
- Molecular weight
- 177.61
Names & synonyms
22131-56-25-chloro-3-methylisothiazole-4-carboxylic acid5-Chloro-3-methyl-1,2-thiazole-4-carboxylic acid4-Isothiazolecarboxylic acid, 5-chloro-3-methyl-5-chloro-3-methyl-isothiazole-4-carboxylic acidSCHEMBL8307577DTXSID00494889G75162EN300-2128504F983222
Database identifiers
- CAS
22131-56-2- PubChem CID
- 12371909
- DTXSID
DTXSID00494889
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Melting point
- 205 · 205.0-206.5 °C
- Boiling point
- 198.9 · 198.9±40.0 °C(Predicted)
- Density
- 1.573 · 1.573±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 0.53 · 0.53±0.32(Predicted)
- Appearance
- Light yellow to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…