methyl 2-(2,3-dichlorophenyl)-2-hydroxyacetate

• ChemBase ID: 248616
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(c(c(Cl)ccc1)Cl)C(C(=O)OC)O
• Canonical SMILES: COC(=O)C(c1cccc(c1Cl)Cl)O
• InChI: InChI=1S/C9H8Cl2O3/c1-14-9(13)8(12)5-3-2-4-6(10)7(5)11/h2-4,8,12H,1H3
• InChIKey: PWIYXISMBHIJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,3-dichlorophenyl)-2-hydroxyacetate
• IUPAC Traditional name: methyl 2-(2,3-dichlorophenyl)-2-hydroxyacetate
• Synonyms: methyl 2-(2,3-dichlorophenyl)-2-hydroxyacetate

Database IDs

• MDL Number: MFCD16693808
• PubChem SID: 164304526
• PubChem CID: 62213237

CALCULATED PROPERTIES

• Acid pKa: 11.717593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2498188
• LogD (pH = 7.4): 2.249798
• Log P: 2.249819
• Molar Refractivity: 53.0825 cm^3
• Polarizability: 21.137411 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.361

Product Information

• Purity: 95%