2-cyanoethyl prop-2-enoate

• ChemBase ID: 109406
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C=CC(=O)OCCC#N
• Canonical SMILES: C=CC(=O)OCCC#N
• InChI: InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2
• InChIKey: AEPWOCLBLLCOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanoethyl prop-2-enoate
• IUPAC Traditional name: 2-cyanoethyl acrylate
• Synonyms: β-CYANOETHYL ACRYLATE; 2-Cyanoethyl acrylate; 2-氰乙基丙烯酸酯

Database IDs

• CAS Number: 106-71-8
• EC Number: 203-426-7
• MDL Number: MFCD00013823
• PubChem SID: 162094819
• PubChem CID: 7825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68511957
• LogD (pH = 7.4): 0.68511957
• Log P: 0.68511957
• Molar Refractivity: 31.8238 cm^3
• Polarizability: 12.186206 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16.9°C
• Flash Point: 104 °C; 219 °F
• Density: 1.069 g/ml

Safety Information

• RTECS: AT1500000
• European Hazard Symbols: Toxic (T)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-34; R:25-27
• Safety Statements: 26-36/37/39-45; S:28-29-36/37/39-45
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Grade: technical grade
• Contains: 400-800 ppm monomethyl ether hydroquinone as inhibitor
• Empirical Formula (Hill Notation): C6H7NO2