Basic information
- CAS
430535-14-1- Standard SMILES
CCOC(=O)CC(=O)c1ccc(Cl)c(C)c1- InChIKey
NLNIHMALRXPEQB-UHFFFAOYSA-N- Molecular formula
- C12H13ClO3
- Average molar mass
- 240.68 g/mol
- Monoisotopic mass
- 240.05532196
Names & identifiers
- Preferred name
- Ethyl 3-(4-chloro-3-methylphenyl)-3-oxopropanoate
- IUPAC
- ethyl 3-(4-chloro-3-methylphenyl)-3-oxopropanoate
- English name
- Ethyl (4-chloro-3-methylbenzoyl)acetate
- Molecular formula
- C12H13ClO3
- Molecular weight
- 240.68
Names & synonyms
430535-14-1ethyl 3-(4-chloro-3-methylphenyl)-3-oxopropanoateEthyl (4-chloro-3-methylbenzoyl)acetateSCHEMBL5773909SCHEMBL30081035NLNIHMALRXPEQB-UHFFFAOYSA-NDTXSID901247783ethyl3-(4-chloro-3-methylphenyl)-3-oxopropanoateA1-75475ethyl 3-(4-chloro-3-methylphenyl)-3-oxopropionateEthyl 4-chloro-3-methyl-I(2)-oxobenzenepropanoateethyl 3-(4-chloro-3-methyl-phenyl)-3-oxo-propanoate
Show more names
Ethyl 4-chloro-3-methyl-β-oxobenzenepropanoateBenzenepropanoic acid, 4-chloro-3-methyl-β-oxo-, ethyl ester
Database identifiers
- CAS
430535-14-1- PubChem CID
- 22221069
- DTXSID
DTXSID901247783
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Boiling point
- 336.2 · 336.2±27.0 °C(Predicted)
- Density
- 1.19 · 1.190±0.06 g/cm3(Predicted)
- pka
- 9.71 · 9.71±0.48(Predicted)
Chemistry & industry
Suppliers4 total
Fluorochem Ltd[email protected]
RIEKE[email protected]
BETAPHARMA[email protected]
PLATTE[email protected]
Related reactions
2 records
Compound notes
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