tert-butyl 2-cyanoacetate

• ChemBase ID: 108802
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: CC(C)(C)OC(=O)CC#N
• Canonical SMILES: N#CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
• InChIKey: BFNYNEMRWHFIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyanoacetate
• IUPAC Traditional name: tert-butyl 2-cyanoacetate
• Synonyms: tert-BUTYLCYANO ACETATE; tert-Butyl cyanoacetate; Cyanoacetic acid tert-butyl ester; tert-Butyl 2-cyanoacetate; 氰乙酸叔丁酯

Database IDs

• CAS Number: 1116-98-9
• EC Number: 214-243-7
• MDL Number: MFCD00001938
• Beilstein Number: 1755933
• PubChem SID: 162090465; 24857153
• PubChem CID: 70693

CALCULATED PROPERTIES

• Acid pKa: 8.980525
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9265418
• LogD (pH = 7.4): 0.91543424
• Log P: 0.9266853
• Molar Refractivity: 36.5418 cm^3
• Polarizability: 14.263023 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-42 °C/0.1 mmHg(lit.); 67-68°C/1.5mm
• Flash Point: 118 °C; 244.4 °F; 91°C(195°F)
• Density: 0.987; 0.988 g/mL at 20 °C(lit.)
• Refractive Index: 1.4200; n20/D 1.420

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Linear Formula: NCCH2COOC(CH3)3

DETAILS

MP Biomedicals - 05208785

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 28440

Packaging
10 mL in glass bottle

REFERENCES

• Alternative to Ethyl cyanoacetate, A11498, permitting non-hydrolytic decarboxylative cleavage of the ester group: Arkiv. Kemi., 23, 453 (1965); cf J. Am. Chem. Soc., 74, 831 (1952).