methyl 2-(3,5-dichlorophenyl)-2-hydroxyacetate

• ChemBase ID: 239125
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: c1(C(C(=O)OC)O)cc(cc(c1)Cl)Cl
• Canonical SMILES: COC(=O)C(c1cc(Cl)cc(c1)Cl)O
• InChI: InChI=1S/C9H8Cl2O3/c1-14-9(13)8(12)5-2-6(10)4-7(11)3-5/h2-4,8,12H,1H3
• InChIKey: ZIRDWWNAXJFVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,5-dichlorophenyl)-2-hydroxyacetate
• IUPAC Traditional name: methyl 2-(3,5-dichlorophenyl)-2-hydroxyacetate
• Synonyms: methyl 2-(3,5-dichlorophenyl)-2-hydroxyacetate

Database IDs

• MDL Number: MFCD16693851
• PubChem SID: 164295035
• PubChem CID: 56978223

CALCULATED PROPERTIES

• Acid pKa: 11.82752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2498188
• LogD (pH = 7.4): 2.2498028
• Log P: 2.249819
• Molar Refractivity: 53.0825 cm^3
• Polarizability: 21.10554 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%