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

• ChemBase ID: 240717
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(CC(=O)O)c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)CC(=O)O)Br
• InChI: InChI=1S/C9H9BrO3/c1-13-7-2-3-8(10)6(4-7)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: XEXHAKGPISSIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-5-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-bromo-5-methoxyphenyl)acetic acid
• Synonyms: 2-(2-bromo-5-methoxyphenyl)acetic acid

Database IDs

• MDL Number: MFCD11554152
• PubChem SID: 164296627
• PubChem CID: 10634080

CALCULATED PROPERTIES

• Acid pKa: 3.007704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23347433
• LogD (pH = 7.4): -1.2515949
• Log P: 2.2220755
• Molar Refractivity: 51.4516 cm^3
• Polarizability: 19.982748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%