3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 86242
• Molecular Formular: C9H8Br2O3
• Molecular Mass: 323.96602
• Monoisotopic Mass: 321.88401812
• SMILES: O=C(CCc1cc(c(c(c1)Br)O)Br)O
• Canonical SMILES: OC(=O)CCc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C9H8Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
• InChIKey: RYXMOITYFVDWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
• Synonyms: 3-(3,5-Dibromo-4-hydroxyphenyl)propanoic acid

Database IDs

• CAS Number: 13811-12-6
• MDL Number: MFCD00816760
• PubChem SID: 162073358
• PubChem CID: 622179

CALCULATED PROPERTIES

• Acid pKa: 2.5138245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38909104
• LogD (pH = 7.4): -0.9376557
• Log P: 3.2895026
• Molar Refractivity: 59.1931 cm^3
• Polarizability: 23.039745 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Harmful