propan-2-yl 2-cyanoacetate

• ChemBase ID: 85691
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: N#CCC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)CC#N)C
• InChI: InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
• InChIKey: BESQLCCRQYTQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-cyanoacetate
• IUPAC Traditional name: isopropyl 2-cyanoacetate
• Synonyms: Isopropyl cyanoacetate; Prop-2-yl cyanoacetate; Prop-2-yl 2-cyanoethanoate; Isopropyl cyanoacetate; isopropyl 2-cyanoacetate; Cyanoacetic acid isopropyl ester; 氰乙酸异丙酯; 氰基乙酸异丙酯

Database IDs

• CAS Number: 13361-30-3
• EC Number: 236-421-3
• MDL Number: MFCD00019842
• Beilstein Number: 1756014
• PubChem SID: 24857163; 162072807
• PubChem CID: 25917

CALCULATED PROPERTIES

• Acid pKa: 8.980728
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6459652
• LogD (pH = 7.4): 0.6348628
• Log P: 0.6461086
• Molar Refractivity: 31.9036 cm^3
• Polarizability: 12.435976 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207 °C(lit.); 207°C; 94-96°C/10mm
• Flash Point: 197.6 °F; 92 °C; 92°C; 92°C(198°F)
• Density: 1.013; 1.013 g/mL at 20 °C(lit.); 1.093
• Refractive Index: 1.4150; n20/D 1.416

Safety Information

• Storage Warning: Irritant
• RTECS: AG4270000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; 97%
• Linear Formula: NCCH2COOCH(CH3)2

DETAILS

Sigma Aldrich - 28452

Packaging
250 mL in glass bottle