(2E)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

• ChemBase ID: 248061
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: c12c(cc(/C=C/C(=O)O)cc1OC)OCCO2
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc2c1OCCO2
• InChI: InChI=1S/C12H12O5/c1-15-9-6-8(2-3-11(13)14)7-10-12(9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)/b3-2+
• InChIKey: CUZMVJLTCPHMLR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)acrylic acid

Database IDs

• MDL Number: MFCD06655505
• PubChem SID: 164303971
• PubChem CID: 6235472

CALCULATED PROPERTIES

• Acid pKa: 3.570345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.43240562
• LogD (pH = 7.4): -1.8616121
• Log P: 1.4915475
• Molar Refractivity: 60.4805 cm^3
• Polarizability: 23.083426 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%