2-(3,5-dichlorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 237187
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(C(C(=O)O)O)cc(cc(c1)Cl)Cl
• Canonical SMILES: OC(c1cc(Cl)cc(c1)Cl)C(=O)O
• InChI: InChI=1S/C8H6Cl2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• InChIKey: MIEFWJKVKNYRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (3,5-dichlorophenyl)(hydroxy)acetic acid
• Synonyms: 2-(3,5-dichlorophenyl)-2-hydroxyacetic acid

Database IDs

• MDL Number: MFCD13194311
• PubChem SID: 164293097
• PubChem CID: 21191143

CALCULATED PROPERTIES

• Acid pKa: 2.7937589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5423826
• LogD (pH = 7.4): -1.390606
• Log P: 2.103925
• Molar Refractivity: 48.3134 cm^3
• Polarizability: 19.058811 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%