3-(2-formylphenoxy)propanoic acid

• ChemBase ID: 266240
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(CCOc1c(C=O)cccc1)O
• Canonical SMILES: O=Cc1ccccc1OCCC(=O)O
• InChI: InChI=1S/C10H10O4/c11-7-8-3-1-2-4-9(8)14-6-5-10(12)13/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: AZDHETRMCZUOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11557064
• PubChem SID: 164322150
• PubChem CID: 17607740

CALCULATED PROPERTIES

• Acid pKa: 3.7509067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50654906
• LogD (pH = 7.4): -2.041169
• Log P: 1.243073
• Molar Refractivity: 49.8892 cm^3
• Polarizability: 18.987112 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%