2-(5-chloro-4-formyl-2-methoxyphenoxy)acetic acid

• ChemBase ID: 311987
• Molecular Formular: C10H9ClO5
• Molecular Mass: 244.62846
• Monoisotopic Mass: 244.01385107
• SMILES: c1(c(cc(c(c1)OC)OCC(=O)O)Cl)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1OCC(=O)O)Cl
• InChI: InChI=1S/C10H9ClO5/c1-15-8-2-6(4-12)7(11)3-9(8)16-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: LNHVLHKQMJQEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-4-formyl-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 5-chloro-4-formyl-2-methoxyphenoxyacetic acid
• Synonyms: (5-chloro-4-formyl-2-methoxyphenoxy)acetic acid

Database IDs

• CAS Number: 827592-22-3
• MDL Number: MFCD04129159

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1333188
• LogD (pH = 7.4): -2.036343
• Log P: 1.4524336
• Molar Refractivity: 56.4578 cm^3
• Polarizability: 21.683407 Å^3
• Polar Surface Area: 72.83 Å^2