methyl 2-chloro-3-oxopropanoate

• ChemBase ID: 53972
• Molecular Formular: C4H5ClO3
• Molecular Mass: 136.5337
• Monoisotopic Mass: 135.9927217
• SMILES: C(=O)C(C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(C=O)Cl
• InChI: InChI=1S/C4H5ClO3/c1-8-4(7)3(5)2-6/h2-3H,1H3
• InChIKey: LXSUVYGZODASAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-oxopropanoate
• IUPAC Traditional name: methyl 2-chloro-3-oxopropanoate
• Synonyms: Methyl 2-chloro-2-formylacetate

Database IDs

• CAS Number: 20656-61-5
• MDL Number: MFCD15142843
• PubChem SID: 162058735
• PubChem CID: 14355182

CALCULATED PROPERTIES

• Acid pKa: 7.54161
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29166907
• LogD (pH = 7.4): 0.05989777
• Log P: 0.29559392
• Molar Refractivity: 27.2207 cm^3
• Polarizability: 10.99329 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: tech