(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid

• ChemBase ID: 40921
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: c1cc(cc2c1OCO2)/C=C(/C(=O)O)\C#N
• Canonical SMILES: N#C/C(=C\c1ccc2c(c1)OCO2)/C(=O)O
• InChI: InChI=1S/C11H7NO4/c12-5-8(11(13)14)3-7-1-2-9-10(4-7)16-6-15-9/h1-4H,6H2,(H,13,14)/b8-3+
• InChIKey: LJKHUTHWDPAAIA-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoic acid
• Synonyms: 3-(1,3-Benzodioxol-5-yl)-2-cyanoacrylic acid; 3-Benzo[1,3]dioxol-5-yl-2-cyano-acrylic acid

Database IDs

• CAS Number: 49711-55-9
• MDL Number: MFCD00599207; MFCD00759392
• PubChem SID: 162045684
• PubChem CID: 5715288

CALCULATED PROPERTIES

• Acid pKa: 1.8954631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.693282
• LogD (pH = 7.4): -1.9537152
• Log P: 1.5711783
• Molar Refractivity: 53.8804 cm^3
• Polarizability: 20.420584 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C; 170°C; 205 - 207°C
• Hydrophobicity(logP): 1.127

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%