Basic information
- CAS
1208081-71-3- Standard SMILES
COC(=O)c1c(C)noc1-c1cccc(Cl)c1- InChIKey
UEJYPOXUSXCAOD-UHFFFAOYSA-N- Molecular formula
- C12H10ClNO3
- Average molar mass
- 251.66 g/mol
- Monoisotopic mass
- 251.0349209
Names & identifiers
- Preferred name
- 5-(3-Chloro-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester
- IUPAC
- methyl 5-(3-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
- English name
- 5-(3-Chloro-phenyl)-3-methyl-isoxazole-4-carboxylic acid methyl ester
- Molecular formula
- C12H10ClNO3
- Molecular weight
- 251.67
Names & synonyms
1208081-71-35-(3-CHLORO-PHENYL)-3-METHYL-ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTERMFCD15142852methyl 5-(3-chlorophenyl)-3-methylisoxazole-4-carboxylatemethyl 5-(3-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylateSBB101000AS-5882CS-0335001F317159methyl 5-(3-chlorophenyl)-3-methyl-isoxazole-4-carboxylate4-Isoxazolecarboxylic acid, 5-(3-chlorophenyl)-3-methyl-, methyl ester
Database identifiers
- CAS
1208081-71-3- PubChem CID
- 57362609
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 388.3 · 388.3±42.0 °C(Predicted)
- Density
- 1.278 · 1.278±0.06 g/cm3(Predicted)
- pka
- -4.29 · -4.29±0.50(Predicted)
- HS Code
- 2934999090 · 2934999090
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
- hs_code
- 2934999090
Chemistry & industry
Suppliers4 total
SYNQUEST[email protected]
MATRIX[email protected]
APOLLO-NMR[email protected]
高级化学中间体有限公司[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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