methyl 2-chloro-2-(3,5-dimethoxyphenyl)acetate

• ChemBase ID: 240285
• Molecular Formular: C11H13ClO4
• Molecular Mass: 244.67152
• Monoisotopic Mass: 244.05023658
• SMILES: c1(C(C(=O)OC)Cl)cc(cc(c1)OC)OC
• Canonical SMILES: COC(=O)C(c1cc(OC)cc(c1)OC)Cl
• InChI: InChI=1S/C11H13ClO4/c1-14-8-4-7(5-9(6-8)15-2)10(12)11(13)16-3/h4-6,10H,1-3H3
• InChIKey: RWNHCMSKBLURNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-2-(3,5-dimethoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-chloro-2-(3,5-dimethoxyphenyl)acetate
• Synonyms: methyl 2-chloro-2-(3,5-dimethoxyphenyl)acetate

Database IDs

• MDL Number: MFCD16723908
• PubChem SID: 164296195
• PubChem CID: 62224369

CALCULATED PROPERTIES

• Acid pKa: 19.074543
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.080979
• LogD (pH = 7.4): 2.080979
• Log P: 2.080979
• Molar Refractivity: 59.4503 cm^3
• Polarizability: 23.549498 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Product Information

• Purity: 95%