3-(6-bromo-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

• ChemBase ID: 44226
• Molecular Formular: C10H7BrO4
• Molecular Mass: 271.06418
• Monoisotopic Mass: 269.9527707
• SMILES: c1c2c(cc(/C=C/C(=O)O)c1Br)OCO2
• Canonical SMILES: OC(=O)/C=C/c1cc2OCOc2cc1Br
• InChI: InChI=1S/C10H7BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h1-4H,5H2,(H,12,13)/b2-1+
• InChIKey: FIFYPFARGVBVGX-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid; (2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(6-bromo-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid; (2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• Synonyms: 2-Bromo-4,5-methylenedioxycinnamic acid; 3-(6-Bromo-1,3-benzodioxol-5-yl)acrylic acid; 3-(6-Bromo-1,3-benzodioxol-5-yl)propenoic acid; 2-Bromo-4,5-methylenedioxycinnamic acid; 2-溴-4,5-亚甲基二氧肉桂酸

Database IDs

• CAS Number: 27452-00-2
• MDL Number: MFCD00017599
• PubChem SID: 162048989
• PubChem CID: 5375229

CALCULATED PROPERTIES

• Acid pKa: 2.7145247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18611975
• LogD (pH = 7.4): -0.9720927
• Log P: 2.5280724
• Molar Refractivity: 56.4496 cm^3
• Polarizability: 21.669964 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 255°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%; 97%