methyl 3-(1-chloro-2-methoxy-2-oxoethyl)benzoate

• ChemBase ID: 242988
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: C(=O)(c1cc(C(C(=O)OC)Cl)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C(C(=O)OC)Cl
• InChI: InChI=1S/C11H11ClO4/c1-15-10(13)8-5-3-4-7(6-8)9(12)11(14)16-2/h3-6,9H,1-2H3
• InChIKey: KTOABCRNHOSVKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-chloro-2-methoxy-2-oxoethyl)benzoate
• IUPAC Traditional name: methyl 3-(1-chloro-2-methoxy-2-oxoethyl)benzoate
• Synonyms: methyl 3-(1-chloro-2-methoxy-2-oxoethyl)benzoate

Database IDs

• MDL Number: MFCD22578565
• PubChem SID: 164298898
• PubChem CID: 71757136

CALCULATED PROPERTIES

• Acid pKa: 18.540663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3997986
• LogD (pH = 7.4): 2.3997986
• Log P: 2.3997986
• Molar Refractivity: 58.5492 cm^3
• Polarizability: 22.946327 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%