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

• ChemBase ID: 254773
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(ccc(c1)CCC(=O)O)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)CCC(=O)O
• InChI: InChI=1S/C10H11BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
• InChIKey: MLXVZRVWVCOUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00184737
• PubChem SID: 164310683
• PubChem CID: 4547608

CALCULATED PROPERTIES

• Acid pKa: 3.282993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46766186
• LogD (pH = 7.4): -0.7630034
• Log P: 2.666644
• Molar Refractivity: 56.0526 cm^3
• Polarizability: 21.794262 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%