2-bromo-3,4,5-trimethoxybenzoic acid

• ChemBase ID: 56026
• Molecular Formular: C10H11BrO5
• Molecular Mass: 291.09534
• Monoisotopic Mass: 289.97898545
• SMILES: c1(c(c(c(c(c1)OC)OC)OC)Br)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(c(c1OC)OC)Br
• InChI: InChI=1S/C10H11BrO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,1-3H3,(H,12,13)
• InChIKey: AUVPVHYYPCTFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,5-trimethoxybenzoic acid
• IUPAC Traditional name: 2-bromo-3,4,5-trimethoxybenzoic acid
• Synonyms: 2-Bromo-3,4,5-trimethoxybenzoic acid

Database IDs

• CAS Number: 23346-82-9
• MDL Number: MFCD08143633
• PubChem SID: 162060789
• PubChem CID: 313097

CALCULATED PROPERTIES

• Acid pKa: 3.0967455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44707996
• LogD (pH = 7.4): -1.5353487
• Log P: 1.9265676
• Molar Refractivity: 60.3266 cm^3
• Polarizability: 23.304401 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false