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

• ChemBase ID: 40590
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(OCC(=O)O)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(=O)O)C=O
• InChI: InChI=1S/C10H10O5/c1-14-8-4-2-3-7(5-11)10(8)15-6-9(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: STGBYWNNAZDMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40359-30-6
• MDL Number: MFCD00127291
• PubChem SID: 162045353
• PubChem CID: 737589

CALCULATED PROPERTIES

• Acid pKa: 3.0823815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5385522
• LogD (pH = 7.4): -2.6155672
• Log P: 0.8483889
• Molar Refractivity: 51.653 cm^3
• Polarizability: 19.717058 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 118 °C; 115-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%