3-(3,5-dichlorophenyl)-3-hydroxypropanoic acid

• ChemBase ID: 285359
• Molecular Formular: C9H8Cl2O3
• Molecular Mass: 235.06402
• Monoisotopic Mass: 233.98504948
• SMILES: C(C(=O)O)C(c1cc(cc(c1)Cl)Cl)O
• Canonical SMILES: OC(c1cc(Cl)cc(c1)Cl)CC(=O)O
• InChI: InChI=1S/C9H8Cl2O3/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8,12H,4H2,(H,13,14)
• InChIKey: UAOVLUFVXKIGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenyl)-3-hydroxypropanoic acid
• IUPAC Traditional name: 3-(3,5-dichlorophenyl)-3-hydroxypropanoic acid
• Synonyms: 3-(3,5-dichlorophenyl)-3-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD16749162
• PubChem SID: 180670890
• PubChem CID: 19770404

CALCULATED PROPERTIES

• Acid pKa: 3.4712641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16946521
• LogD (pH = 7.4): -1.1950214
• Log P: 2.1887486
• Molar Refractivity: 52.9377 cm^3
• Polarizability: 20.872368 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%