2-(4-formylphenoxy)propanoic acid

• ChemBase ID: 143824
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: CC(C(=O)O)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C10H10O4/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)
• InChIKey: OIQBPASRUVCUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-formylphenoxy)propanoic acid
• Synonyms: 2-(4-Formylphenoxy)propanoic acid; 2-(4-formylphenoxy)propanoic acid

Database IDs

• CAS Number: 51264-78-9
• MDL Number: MFCD03850823
• PubChem SID: 162238041
• PubChem CID: 351737

CALCULATED PROPERTIES

• Acid pKa: 3.2823768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6247417
• LogD (pH = 7.4): -1.8549496
• Log P: 1.5748245
• Molar Refractivity: 49.6837 cm^3
• Polarizability: 18.98412 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H10O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - CBR00348

Other Notes
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