2-(5-bromo-2-methoxyphenyl)acetic acid

• ChemBase ID: 6952
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(ccc(c(c1)CC(=O)O)OC)Br
• Canonical SMILES: COc1ccc(cc1CC(=O)O)Br
• InChI: InChI=1S/C9H9BrO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: BBHBUJQFVCMESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (5-bromo-2-methoxyphenyl)acetic acid
• Synonyms: 5-Bromo-2-methoxyphenylacetic acid; 2-(5-bromo-2-methoxyphenyl)acetic acid; 2-methoxy-5-bromophenylacetic acid

Database IDs

• CAS Number: 7017-48-3
• MDL Number: MFCD00016825
• PubChem SID: 160970259
• PubChem CID: 555306

CALCULATED PROPERTIES

• Polarizability: 19.982212 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.0432131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20096028
• LogD (pH = 7.4): -1.2471567
• Log P: 2.2220755
• Molar Refractivity: 51.4516 cm^3

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C; 132-134°C
• Hydrophobicity(logP): 2.336

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%