2-(4-formyl-3-methoxyphenoxy)acetic acid

• ChemBase ID: 90770
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: O(c1ccc(c(c1)OC)C=O)CC(=O)O
• Canonical SMILES: COc1cc(OCC(=O)O)ccc1C=O
• InChI: InChI=1S/C10H10O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: ORVNCMYBCMQQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-3-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-formyl-3-methoxyphenoxyacetic acid
• Synonyms: 4-(Carboxymethoxy)-2-methoxybenzaldehyde; 5-(Carboxymethoxy)-2-formylanisole; (4-Formyl-3-methoxyphenoxy)acetic acid; 2-(4-formyl-3-methoxyphenoxy)acetic acid; (4-FORMYL-3-METHOXY-PHENOXY)ACETIC ACID

Database IDs

• CAS Number: 84969-24-4
• MDL Number: MFCD00058468
• PubChem SID: 162077501
• PubChem CID: 3632575

CALCULATED PROPERTIES

• Acid pKa: 3.057384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5616149
• LogD (pH = 7.4): -2.6189818
• Log P: 0.8483889
• Molar Refractivity: 51.653 cm^3
• Polarizability: 19.71504 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: >95%