2-(2,6-dichloro-4-formylphenoxy)propanoic acid

• ChemBase ID: 311728
• Molecular Formular: C10H8Cl2O4
• Molecular Mass: 263.07412
• Monoisotopic Mass: 261.9799641
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1Cl)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C10H8Cl2O4/c1-5(10(14)15)16-9-7(11)2-6(4-13)3-8(9)12/h2-5H,1H3,(H,14,15)
• InChIKey: OHRIXVQLDRUTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichloro-4-formylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2,6-dichloro-4-formylphenoxy)propanoic acid
• Synonyms: 2-(2,6-dichloro-4-formylphenoxy)propanoic acid

Database IDs

• CAS Number: 812642-69-6
• MDL Number: MFCD05625236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13518444
• LogD (pH = 7.4): -0.7117433
• Log P: 2.7829137
• Molar Refractivity: 59.2933 cm^3
• Polarizability: 22.929955 Å^3
• Polar Surface Area: 63.6 Å^2