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

• ChemBase ID: 283289
• Molecular Formular: C11H9BrO4
• Molecular Mass: 285.09076
• Monoisotopic Mass: 283.96842077
• SMILES: c12c(cc(/C=C/C(=O)O)cc1Br)OCCO2
• Canonical SMILES: OC(=O)/C=C/c1cc(Br)c2c(c1)OCCO2
• InChI: InChI=1S/C11H9BrO4/c12-8-5-7(1-2-10(13)14)6-9-11(8)16-4-3-15-9/h1-2,5-6H,3-4H2,(H,13,14)
• InChIKey: HVJWZSYFHWNTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182173
• PubChem SID: 180668820
• PubChem CID: 43143876

CALCULATED PROPERTIES

• Acid pKa: 2.89466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13958019
• LogD (pH = 7.4): -1.0678674
• Log P: 2.4179714
• Molar Refractivity: 61.6401 cm^3
• Polarizability: 23.47779 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 3.098

Product Information

• Purity: 95%