2-(2-formyl-4-methylphenoxy)acetic acid

• ChemBase ID: 284149
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(c(OCC(=O)O)ccc(c1)C)C=O
• Canonical SMILES: O=Cc1cc(C)ccc1OCC(=O)O
• InChI: InChI=1S/C10H10O4/c1-7-2-3-9(8(4-7)5-11)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: LBWSPPAVWSPIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-4-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-formyl-4-methylphenoxyacetic acid
• Synonyms: 2-(2-formyl-4-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD18331345
• PubChem SID: 180669680
• PubChem CID: 13156995

CALCULATED PROPERTIES

• Acid pKa: 3.3928962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.574884
• LogD (pH = 7.4): -1.8852187
• Log P: 1.5194815
• Molar Refractivity: 50.231 cm^3
• Polarizability: 18.913004 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%