2-(2-bromo-4-chloro-6-formylphenoxy)acetic acid

• ChemBase ID: 311738
• Molecular Formular: C9H6BrClO4
• Molecular Mass: 293.49854
• Monoisotopic Mass: 291.91379835
• SMILES: c1(c(c(cc(c1)Cl)Br)OCC(=O)O)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OCC(=O)O)Br
• InChI: InChI=1S/C9H6BrClO4/c10-7-2-6(11)1-5(3-12)9(7)15-4-8(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: YBVLVKIVYCMFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-chloro-6-formylphenoxy)acetic acid
• IUPAC Traditional name: 2-bromo-4-chloro-6-formylphenoxyacetic acid
• Synonyms: (2-bromo-4-chloro-6-formylphenoxy)acetic acid

Database IDs

• CAS Number: 590395-61-2
• MDL Number: MFCD04083028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67113763
• LogD (pH = 7.4): -1.1397175
• Log P: 2.3788576
• Molar Refractivity: 57.6174 cm^3
• Polarizability: 22.162956 Å^3
• Polar Surface Area: 63.6 Å^2