tert-butyl 2-isocyanoacetate

• ChemBase ID: 75253
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O(C(C)(C)C)C(=O)C[N+]#[C-]
• Canonical SMILES: O=C(C[N+]#[C-])OC(C)(C)C
• InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
• InChIKey: IQSYKHVFMYGJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-isocyanoacetate
• IUPAC Traditional name: tert-butyl 2-isocyanoacetate
• Synonyms: tert-Butyl isocyanoacetate; tert-Butyl isocyanoacetate; 异氰基乙酸叔丁酯

Database IDs

• CAS Number: 2769-72-4
• MDL Number: MFCD00042952
• Beilstein Number: 4130722
• PubChem SID: 24881208; 162040171
• PubChem CID: 2759404

CALCULATED PROPERTIES

• Acid pKa: 16.103548
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.2805719
• LogD (pH = 7.4): -1.2805719
• Log P: -1.2805719
• Molar Refractivity: 46.1709 cm^3
• Polarizability: 14.729092 Å^3
• Polar Surface Area: 30.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50 °C/0.1 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 0.97 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422

Safety Information

• Storage Warning: Irritant/Store at -20C
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 23-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (GC)
• Grade: technical
• Shipped in: wet ice
• Linear Formula: CNCH2COOC(CH3)3

DETAILS

Sigma Aldrich - 58825

Other Notes
Review1
Packaging
1, 5 mL in glass bottle