methyl 2-cyanoacetate

• ChemBase ID: 76530
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: O=C(OC)CC#N
• Canonical SMILES: COC(=O)CC#N
• InChI: InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
• InChIKey: ANGDWNBGPBMQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyanoacetate
• IUPAC Traditional name: methyl cyanoacetate
• Synonyms: methyl 2-cyanoacetate; Methyl cyanoacetate; 3-Methoxy-3-oxopropanenitrile; Methyl cyanoacetate; Cyanoacetic acid methyl ester; 氰乙酸甲酯; 氰基乙酸甲酯

Database IDs

• CAS Number: 105-34-0
• EC Number: 203-288-8
• MDL Number: MFCD00001939
• Beilstein Number: 773945
• PubChem SID: 162041434; 24846667
• PubChem CID: 7747

CALCULATED PROPERTIES

• Acid pKa: 8.981131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12741762
• LogD (pH = 7.4): -0.13850993
• Log P: -0.12727435
• Molar Refractivity: 22.7362 cm^3
• Polarizability: 8.80034 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.); -13°C; -23°C
• Boiling Point: 204°C; 204-207 °C(lit.); 84-86°C/10mm
• Flash Point: 110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.123; 1.123 g/mL at 25 °C(lit.); 1.127
• Refractive Index: 1.4185; n20/D 1.417(lit.); n20/D 1.418
• Vapor Pressure: 0.2 mmHg ( 20 °C)
• Vapor Density: 3.41 (vs air)

Safety Information

• Storage Warning: Irritant; Light Sensitive
• RTECS: AG4375000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 23
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P261-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: NCCH2COOCH3

DETAILS

MP Biomedicals - 05208471

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108421

Packaging
2 kg in glass bottle
25, 500 g in glass bottle