ethyl 3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

• ChemBase ID: 40920
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1cc(cc2c1OCO2)/C=C(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)/C#N
• InChI: InChI=1S/C13H11NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-6H,2,8H2,1H3/b10-5+
• InChIKey: RYGTWDAUOUMNRA-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate; ethyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl 3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate; ethyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
• Synonyms: Ethyl 3-(1,3-benzodioxol-5-yl)-2-cyanoacrylate

Database IDs

• CAS Number: 2286-56-8
• MDL Number: MFCD00022988
• PubChem SID: 162045683
• PubChem CID: 640052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3072138
• LogD (pH = 7.4): 2.3072138
• Log P: 2.3072138
• Molar Refractivity: 63.3981 cm^3
• Polarizability: 24.318064 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

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

Product Information

• Purity: >95%