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

• ChemBase ID: 77678
• Molecular Formular: C11H11BrO4
• Molecular Mass: 287.10664
• Monoisotopic Mass: 285.98407083
• SMILES: Brc1c(cc(c(c1)OC)OC)/C=C/C(=O)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)c(cc1OC)Br
• InChI: InChI=1S/C11H11BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)
• InChIKey: MSJCWIFRXCLULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 2-Bromo-4,5-dimethoxycinnamic acid 97%; 2-Bromo-4,5-dimethoxycinnamic acid; 2-溴-4,5-二甲氧基肉桂酸

Database IDs

• CAS Number: 151539-52-5
• MDL Number: MFCD00017614
• Beilstein Number: 3142451
• PubChem SID: 162042550
• PubChem CID: 735828

CALCULATED PROPERTIES

• Acid pKa: 3.2115867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32309437
• LogD (pH = 7.4): -0.853886
• Log P: 2.5894964
• Molar Refractivity: 63.6091 cm^3
• Polarizability: 24.165522 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-256°C; 253-256°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%