3-(5-bromo-2-methoxyphenyl)propanoic acid

• ChemBase ID: 277847
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(ccc(c1)Br)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1CCC(=O)O)Br
• InChI: InChI=1S/C10H11BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: RCLIOLQUIYTUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(5-bromo-2-methoxyphenyl)propanoic acid
• Synonyms: 3-(5-Bromo-2-methoxyphenyl)propionic acid; 3-(5-bromo-2-methoxyphenyl)propanoic acid; 3-(5-溴-2-甲氧基苯基)丙酸

Database IDs

• CAS Number: 82547-30-6
• MDL Number: MFCD09258907
• PubChem SID: 164333757
• PubChem CID: 22685184

CALCULATED PROPERTIES

• Acid pKa: 3.28578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47030288
• LogD (pH = 7.4): -0.7624297
• Log P: 2.666644
• Molar Refractivity: 56.0526 cm^3
• Polarizability: 21.787294 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 116 - 118°C
• Hydrophobicity(logP): 2.825

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%