prop-2-en-1-yl 2-cyanoacetate

• ChemBase ID: 140416
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C=CCOC(=O)CC#N
• Canonical SMILES: C=CCOC(=O)CC#N
• InChI: InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2
• InChIKey: WXKCRCGKCOKJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-cyanoacetate
• IUPAC Traditional name: prop-2-en-1-yl 2-cyanoacetate
• Synonyms: Allyl cyanoacetate; 氰乙酸烯丙酯

Database IDs

• CAS Number: 13361-32-5
• EC Number: 236-423-4
• MDL Number: MFCD00013817
• PubChem SID: 162234660; 24862012
• PubChem CID: 25919

CALCULATED PROPERTIES

• Acid pKa: 8.980703
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60383207
• LogD (pH = 7.4): 0.592729
• Log P: 0.6039755
• Molar Refractivity: 31.8989 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

• Boiling Point: 110 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.065 g/mL at 25 °C(lit.); 1.070-1.075 g/mL at 20 °C
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• RTECS: AG3690000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• 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 3

Product Information

• Purity: ≥99.0% (GC, KF); 98%
• Grade: Lonza quality
• Impurities: ≤0.10% 2-propen-1-ol; ≤0.10% water; ≤0.15% diallylmalonate; ≤500 mg/kg acid (as cyanoacetic acid)
• Linear Formula: NCCH2CO2CH2CH=CH2

DETAILS

Sigma Aldrich - 360961

Packaging
25 g in glass bottle

Sigma Aldrich - 691186

Packaging
1 kg in poly bottle