3,5-dibromo-2-methoxybenzoic acid

• ChemBase ID: 44228
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: c1(c(c(cc(c1)Br)Br)OC)C(=O)O
• Canonical SMILES: COc1c(Br)cc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H6Br2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: GDGFGZWIQSUSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-methoxybenzoic acid
• IUPAC Traditional name: 3,5-dibromo-2-methoxybenzoic acid
• Synonyms: 3,5-Dibromo-2-methoxybenzenecarboxylic acid; 3,5-Dibromo-2-methoxybenzoic acid

Database IDs

• CAS Number: 13130-23-9
• MDL Number: MFCD00016510
• PubChem SID: 162048991
• PubChem CID: 643392

CALCULATED PROPERTIES

• Acid pKa: 3.4271898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9491109
• LogD (pH = 7.4): -0.38521832
• Log P: 3.0106628
• Molar Refractivity: 55.023 cm^3
• Polarizability: 21.303818 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

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

Product Information

• Purity: >95%; 98%