tert-butyl 1H-imidazole-1-carboxylate

• ChemBase ID: 149800
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: CC(C)(C)OC(=O)n1ccnc1
• Canonical SMILES: O=C(n1cncc1)OC(C)(C)C
• InChI: InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3
• InChIKey: MTBKGWHHOBJMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl imidazole-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)imidazole; 1-(tert-Butoxycarbonyl)imidazole; tert-Butyl imidazole-1-carboxylate; 1-Boc-imidazole; 1-(叔丁氧基羰基)咪唑; N-Boc-咪唑

Database IDs

• CAS Number: 49761-82-2
• EC Number: 256-475-1
• MDL Number: MFCD00014497
• Beilstein Number: 607792
• PubChem SID: 24866546; 162243962
• PubChem CID: 521262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8393395
• LogD (pH = 7.4): 0.84772694
• Log P: 0.84783566
• Molar Refractivity: 43.7123 cm^3
• Polarizability: 17.117506 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 45-47 °C(lit.)
• Boiling Point: 147-150 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H12N2O2

DETAILS

Sigma Aldrich - 424013

Packaging
10, 50 g in glass bottle

REFERENCES

• Convenient reagent for the introduction of the Boc (t-butoxycarbonyl) protecting group: Helv. Chim. Acta, 44, 2151 (1961). See Appendix 6.