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

• ChemBase ID: 250881
• Molecular Formular: C11H9FO4
• Molecular Mass: 224.1851632
• Monoisotopic Mass: 224.04848699
• SMILES: c12c(c(/C=C/C(=O)O)cc(c1)F)OCOC2
• Canonical SMILES: OC(=O)/C=C/c1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C11H9FO4/c12-9-3-7(1-2-10(13)14)11-8(4-9)5-15-6-16-11/h1-4H,5-6H2,(H,13,14)/b2-1+
• InChIKey: RIBPFILKLFAJKT-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06205756
• PubChem SID: 164306791
• PubChem CID: 7131605

CALCULATED PROPERTIES

• Acid pKa: 3.5327535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.024694607
• LogD (pH = 7.4): -1.4298731
• Log P: 1.9354696
• Molar Refractivity: 54.1471 cm^3
• Polarizability: 20.308235 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%