2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoic acid

• ChemBase ID: 311757
• Molecular Formular: C11H11ClO5
• Molecular Mass: 258.65504
• Monoisotopic Mass: 258.02950113
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)OC)OC(C(=O)O)C
• InChI: InChI=1S/C11H11ClO5/c1-6(11(14)15)17-10-8(12)3-7(5-13)4-9(10)16-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: AHSGDLPBDMUJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoic acid
• Synonyms: 2-(2-chloro-4-formyl-6-methoxyphenoxy)propanoic acid

Database IDs

• CAS Number: 590395-58-7
• MDL Number: MFCD04083023

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4825498
• LogD (pH = 7.4): -1.4585384
• Log P: 2.0211978
• Molar Refractivity: 60.9517 cm^3
• Polarizability: 23.509151 Å^3
• Polar Surface Area: 72.83 Å^2