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

• ChemBase ID: 18048
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12c(OCCO1)ccc(c2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1,3,7H,2,4-6H2,(H,12,13)
• InChIKey: JYAJUMPCPQRKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
• Synonyms: 3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-propionic acid; 3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

Database IDs

• CAS Number: 14939-92-5
• MDL Number: MFCD06823843
• PubChem SID: 160981355
• PubChem CID: 6484713

CALCULATED PROPERTIES

• Acid pKa: 3.8901427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046502575
• LogD (pH = 7.4): -1.6499608
• Log P: 1.5686953
• Molar Refractivity: 52.924 cm^3
• Polarizability: 20.71305 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%