3-(3-chloro-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 239146
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(ccc(c1)CCC(=O)O)O)Cl
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C9H9ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4H2,(H,12,13)
• InChIKey: WCFMGDDKGCCBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-hydroxyphenyl)propanoic acid
• Synonyms: 3-(3-chloro-4-hydroxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD16075091
• PubChem SID: 164295056
• PubChem CID: 61683218

CALCULATED PROPERTIES

• Acid pKa: 3.7145052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56971407
• LogD (pH = 7.4): -1.052519
• Log P: 2.3560421
• Molar Refractivity: 48.7523 cm^3
• Polarizability: 18.926313 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%