methyl 3-(2-chlorophenyl)-3-oxopropanoate

• ChemBase ID: 10198
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: c1ccc(c(c1)C(=O)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
• InChIKey: DMVAIJCMWPNOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorophenyl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(2-chlorophenyl)-3-oxopropanoate
• Synonyms: Methyl 2-chlorobenzoylacetate; Methyl 3-(2-chlorophenyl)-3-oxopropanoate; Methyl 2-chlorobenzoylacetate; Methyl (2-chlorobenzoyl)acetate

Database IDs

• CAS Number: 205985-98-4
• MDL Number: MFCD00216528
• PubChem SID: 160973505
• PubChem CID: 735887

CALCULATED PROPERTIES

• Acid pKa: 9.882252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1730425
• LogD (pH = 7.4): 2.1716337
• Log P: 2.1730604
• Molar Refractivity: 52.3788 cm^3
• Polarizability: 20.4466 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-108°C/0.15mm; 105°C/0.2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 90%; 97%