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

• ChemBase ID: 241298
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(ccc(c1)CCC(=O)O)Cl)OC
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1Cl
• InChI: InChI=1S/C10H11ClO3/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
• InChIKey: UPDMPFIWZPUFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18393619
• PubChem SID: 164297208
• PubChem CID: 71756752

CALCULATED PROPERTIES

• Acid pKa: 3.8568451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85462105
• LogD (pH = 7.4): -0.7334154
• Log P: 2.5019362
• Molar Refractivity: 53.2346 cm^3
• Polarizability: 20.82008 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%