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

• ChemBase ID: 311725
• Molecular Formular: C10H9ClO5
• Molecular Mass: 244.62846
• Monoisotopic Mass: 244.01385107
• SMILES: c1(c(c(cc(c1)Cl)OC)OCC(=O)O)C=O
• Canonical SMILES: COc1cc(Cl)cc(c1OCC(=O)O)C=O
• InChI: InChI=1S/C10H9ClO5/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: BUWMPGOSLRJIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 662154-29-2
• MDL Number: MFCD04129131

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1200575
• LogD (pH = 7.4): -2.034983
• Log P: 1.4524336
• Molar Refractivity: 56.4578 cm^3
• Polarizability: 21.67239 Å^3
• Polar Surface Area: 72.83 Å^2