(2E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 44779
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Br)OC
• Canonical SMILES: COc1c(Br)cc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C11H11BrO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
• InChIKey: XPEVBCFMEHTNHN-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid; 3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid; 3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(3-Bromo-4,5-dimethoxyphenyl)acrylic acid

Database IDs

• CAS Number: 51314-72-8
• MDL Number: MFCD01312552
• PubChem SID: 162049542
• PubChem CID: 735100

CALCULATED PROPERTIES

• Acid pKa: 3.0278473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15236552
• LogD (pH = 7.4): -0.8816954
• Log P: 2.5894964
• Molar Refractivity: 63.6091 cm^3
• Polarizability: 24.170385 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%