3-[3-bromo-4-(hydroxymethyl)phenyl]propanoic acid

• ChemBase ID: 297117
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1cc(c(cc1CCC(=O)O)Br)CO
• Canonical SMILES: OCc1ccc(cc1Br)CCC(=O)O
• InChI: InChI=1S/C10H11BrO3/c11-9-5-7(2-4-10(13)14)1-3-8(9)6-12/h1,3,5,12H,2,4,6H2,(H,13,14)
• InChIKey: BZIMGGIOSIRQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-bromo-4-(hydroxymethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-bromo-4-(hydroxymethyl)phenyl]propanoic acid
• Synonyms: 3-(3-Bromo-4-methoxyphenyl)propionic acid

Database IDs

• CAS Number: 1857-57-4
• MDL Number: MFCD00184737
• PubChem SID: 180682648
• PubChem CID: 73995145

CALCULATED PROPERTIES

• Acid pKa: 3.396483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.033971094
• LogD (pH = 7.4): -1.3468363
• Log P: 2.0569656
• Molar Refractivity: 56.4053 cm^3
• Polarizability: 21.731895 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%