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

• ChemBase ID: 800353
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(C(=O)O)c1cc(ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12O4/c16-15(17)7-10-2-1-3-11(6-10)12-4-5-13-14(8-12)19-9-18-13/h1-6,8H,7,9H2,(H,16,17)
• InChIKey: HDZYSLBSWPPUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669713-75-1

CALCULATED PROPERTIES

• Acid pKa: 3.900048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2758039
• LogD (pH = 7.4): -0.33211353
• Log P: 2.881453
• Molar Refractivity: 68.2687 cm^3
• Polarizability: 27.919743 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%