2-[4-(2H-1,3-benzodioxol-5-yl)phenyl]acetic acid

• ChemBase ID: 800354
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(C(=O)O)c1ccc(cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12O4/c16-15(17)7-10-1-3-11(4-2-10)12-5-6-13-14(8-12)19-9-18-13/h1-6,8H,7,9H2,(H,16,17)
• InChIKey: CEJOBMZMIWKZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2H-1,3-benzodioxol-5-yl)phenyl]acetic acid
• Synonyms: (4-Benzo[1,3]dioxol-5-yl-phenyl)-acetic acid

Database IDs

• CAS Number: 669713-76-2

CALCULATED PROPERTIES

• Acid pKa: 4.05478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4244885
• LogD (pH = 7.4): -0.24535853
• Log P: 2.881453
• Molar Refractivity: 68.2687 cm^3
• Polarizability: 27.919535 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%