5-bromo-2-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 21767
• Molecular Formular: C10H11BrO4
• Molecular Mass: 275.09594
• Monoisotopic Mass: 273.98407083
• SMILES: c1(C(=O)O)c(ccc(c1)Br)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C10H11BrO4/c1-14-4-5-15-9-3-2-7(11)6-8(9)10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: IJQKYTRADZFFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(2-methoxyethoxy)benzoic acid
• Synonyms: 5-Bromo-2-(2-methoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD02729218
• PubChem SID: 160985074
• PubChem CID: 5209925

CALCULATED PROPERTIES

• Acid pKa: 3.5594316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26046398
• LogD (pH = 7.4): -1.1618357
• Log P: 2.1949346
• Molar Refractivity: 58.4437 cm^3
• Polarizability: 22.540205 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false