2-(3-bromo-4-methoxyphenyl)acetic acid

• ChemBase ID: 6951
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: O=C(Cc1ccc(c(c1)Br)OC)O
• Canonical SMILES: COc1ccc(cc1Br)CC(=O)O
• InChI: InChI=1S/C9H9BrO3/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: POTVGQUUEQTPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (3-bromo-4-methoxyphenyl)acetic acid
• Synonyms: 3-Bromo-4-methoxyphenylacetic acid; 2-(3-bromo-4-methoxyphenyl)acetic acid

Database IDs

• CAS Number: 774-81-2
• MDL Number: MFCD00017538
• PubChem SID: 160970258
• PubChem CID: 136615

CALCULATED PROPERTIES

• Acid pKa: 3.0409346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20305271
• LogD (pH = 7.4): -1.2474512
• Log P: 2.2220755
• Molar Refractivity: 51.4516 cm^3
• Polarizability: 19.989052 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

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

Product Information

• Purity: 98%