3-Chlorolevulinic acid
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Basic information
- CAS
77012-53-4- Standard SMILES
CC(=O)C(Cl)CC(=O)O- InChIKey
VDXVPHGHELUOLS-UHFFFAOYSA-N- Molecular formula
- C5H7ClO3
- Average molar mass
- 150.56 g/mol
- Monoisotopic mass
- 150.0083718
Names & identifiers
- Preferred name
- 3-Chlorolevulinic acid
- IUPAC
- 3-chloro-4-oxopentanoic acid
- English name
- 3-chlorolevulinic acid
- Molecular formula
- C5H7ClO3
- Molecular weight
- 150.56
Names & synonyms
3-Chlorolevulinic acid77012-53-4Pentanoic acid, 3-chloro-4-oxo-RefChem:935193-chloro-4-oxopentanoic acidSCHEMBL4802559DTXSID80998299VDXVPHGHELUOLS-UHFFFAOYSA-N
Database identifiers
- CAS
77012-53-4- PubChem CID
- 173565
- DTXSID
DTXSID80998299
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Boiling point
- 246.6 · 246.6±20.0 °C(Predicted)
- Density
- 1.314 · 1.314±0.06 g/cm3(Predicted)
- pka
- 3.99 · 3.99±0.19(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Pentanoic acid, 3-chloro-4-oxo-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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