Basic information
- CAS
14346-01-1- Standard SMILES
Cc1onc(-c2cc(Cl)sc2Cl)c1C(=O)O- InChIKey
TXWLOFWEAIMFEW-UHFFFAOYSA-N- Molecular formula
- C9H5Cl2NO3S
- Average molar mass
- 278.11 g/mol
- Monoisotopic mass
- 276.9367196
Names & identifiers
- Preferred name
- 3-(2,5-Dichloro-3-thienyl)-5-methylisoxazole-4-carboxylic acid
- IUPAC
- 3-(2,5-dichlorothiophen-3-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
- English name
- 3-(2,5-dichloro-3-thienyl)-5-methylisoxazole-4-carboxylic acid
- Molecular formula
- C9H5Cl2NO3S
- Molecular weight
- 278.11
Names & synonyms
14346-01-13-(2,5-Dichloro-3-thienyl)-5-methylisoxazole-4-carboxylic acid3-(2,5-dichlorothiophen-3-yl)-5-methyl-1,2-oxazole-4-carboxylic acid3-(2,5-Dichlorothiophen-3-yl)-5-methylisoxazole-4-carboxylic acidTXWLOFWEAIMFEW-UHFFFAOYSA-NEINECS 238-297-6DTXSID10162426NS000553703-(2,5-Dichloro-3-thienyl)-5-methyl-4-isoxazolecarboxylic acid4-Isoxazolecarboxylic acid, 3-(2,5-dichloro-3-thienyl)-5-methyl-
Database identifiers
- CAS
14346-01-1- PubChem CID
- 84366
- DTXSID
DTXSID10162426- EC Number
- 238-297-6
- Nikkaji
- J216.974F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 174 · 174-176 °C(Solv: water (7732-18-5); ethanol (64-17-5))
- Boiling point
- 358.8 · 358.8±37.0 °C(Predicted)
- Density
- 1.608 · 1.608±0.06 g/cm3(Predicted)
- pka
- 2.21 · 2.21±0.25(Predicted)
Chemistry & industry
Suppliers2 total
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…