ethyl (2Z)-3-cyanoprop-2-enoate

• ChemBase ID: 151915
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: CCOC(=O)/C=C\C#N
• Canonical SMILES: CCOC(=O)/C=C\C#N
• InChI: InChI=1S/C6H7NO2/c1-2-9-6(8)4-3-5-7/h3-4H,2H2,1H3/b4-3-
• InChIKey: AMQZZSZCLSVKLO-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-cyanoprop-2-enoate
• Synonyms: Ethyl cis-(β-cyano)acrylate; 顺式-(β-氰基)丙烯酸乙酯

Database IDs

• CAS Number: 40594-97-6
• MDL Number: MFCD03428510
• PubChem SID: 162246061; 24880383
• PubChem CID: 15577688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91973656
• LogD (pH = 7.4): 0.91973656
• Log P: 0.91973656
• Molar Refractivity: 33.104 cm^3
• Polarizability: 12.186206 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4530(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: NCCH=CHCO2C2H5

DETAILS

Sigma Aldrich - 567663

Packaging
1 g in glass bottle