2-(3-formylphenoxy)acetic acid

• ChemBase ID: 274242
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: C(=O)(COc1cc(C=O)ccc1)O
• Canonical SMILES: O=Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C9H8O4/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
• InChIKey: KHBBQMHTRDEPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenoxy)acetic acid
• IUPAC Traditional name: 3-formylphenoxyacetic acid
• Synonyms: 2-(3-formylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD00016605
• PubChem SID: 164330152
• PubChem CID: 601895

CALCULATED PROPERTIES

• Acid pKa: 3.1960871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2749076
• LogD (pH = 7.4): -2.4400685
• Log P: 1.0060602
• Molar Refractivity: 45.1898 cm^3
• Polarizability: 17.158705 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%