2-(4-bromo-2-formyl-6-methoxyphenoxy)acetic acid

• ChemBase ID: 311753
• Molecular Formular: C10H9BrO5
• Molecular Mass: 289.07946
• Monoisotopic Mass: 287.96333539
• SMILES: c1(c(c(cc(c1)Br)OC)OCC(=O)O)C=O
• Canonical SMILES: COc1cc(Br)cc(c1OCC(=O)O)C=O
• InChI: InChI=1S/C10H9BrO5/c1-15-8-3-7(11)2-6(4-12)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: RCDYCPFAYHFSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-bromo-2-formyl-6-methoxyphenoxyacetic acid
• Synonyms: (4-bromo-2-formyl-6-methoxyphenoxy)acetic acid

Database IDs

• CAS Number: 20037-38-1
• MDL Number: MFCD04083027

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3719312
• LogD (pH = 7.4): -1.899015
• Log P: 1.6171416
• Molar Refractivity: 59.2758 cm^3
• Polarizability: 22.728586 Å^3
• Polar Surface Area: 72.83 Å^2