1-cyanoeth-1-en-1-yl acetate

• ChemBase ID: 139934
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: CC(=O)OC(=C)C#N
• Canonical SMILES: CC(=O)OC(=C)C#N
• InChI: InChI=1S/C5H5NO2/c1-4(3-6)8-5(2)7/h1H2,2H3
• InChIKey: LFSHREXVLSTLFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyanoeth-1-en-1-yl acetate
• IUPAC Traditional name: 1-cyanoeth-1-en-1-yl acetate
• Synonyms: α-Acetoxyacrylonitrile; 1-Acetoxy-1-cyanoethylene; 2-Hydroxyacrylonitrile acetate; 1-Cyanovinyl acetate; 1-Cyanovinyl acetate; α-Acetoxyacrylonitrile; 1-乙酰氧基-1-丙烯腈; 1-氰乙烯基醋酸盐; 2-羟基丙烯腈醋酸酯; 乙酸-1-氰基乙烯酯; 乙酸-1-氰基乙烯酯; 1-氰乙烯基醋酸盐

Database IDs

• CAS Number: 3061-65-2
• EC Number: 221-303-6
• MDL Number: MFCD00001868
• Beilstein Number: 1751158
• PubChem SID: 24853539; 162234180
• PubChem CID: 18291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14973144
• LogD (pH = 7.4): 0.14973144
• Log P: 0.14973144
• Molar Refractivity: 27.3896 cm^3
• Polarizability: 10.362659 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/13 mmHg(lit.); 80-82 °C/30 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.04 g/mL at 25 °C(lit.); 1.061 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.425; n20/D 1.426(lit.)
• Vapor Pressure: 30 mmHg ( 80 °C)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H310-H315-H318
• GHS Precautionary statements: P261-P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Contains: ~0.05% 2,6-di-tert-butyl-4-methylphenol as stabilizer; 0.05% 2,6-di-tert-butyl-p-cresol as stabilizer
• Linear Formula: CH2=C(OCOCH3)CN

DETAILS

Sigma Aldrich - 226033

Packaging
5 g in glass bottle

Sigma Aldrich - 00843

Caution
may discolor to brown on storage
Other Notes
Dienophile and ketene equivalent, review1