2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid

• ChemBase ID: 265747
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(c1cc2c(OCCO2)cc1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2,11(13)14)8-3-4-9-10(7-8)16-6-5-15-9/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: CPIAGHCCEIMGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12816628
• PubChem SID: 164321657
• PubChem CID: 47002503

CALCULATED PROPERTIES

• Acid pKa: 3.8186307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53892386
• LogD (pH = 7.4): -1.0306002
• Log P: 2.2231271
• Molar Refractivity: 57.3985 cm^3
• Polarizability: 22.541792 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%