tert-butyl 1H-pyrazole-1-carboxylate

• ChemBase ID: 69841
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(nccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1cccn1)OC(C)(C)C
• InChI: InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3
• InChIKey: BSJFXAFLSWDUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl pyrazole-1-carboxylate
• Synonyms: 1-Boc-Pyrazole; tert-Butyl 1H-pyrazole-1-carboxylate; 1H-Pyrazole, N1-BOC protected; 1-(tert-Butoxycarbonyl)pyrazole; 1-Boc-pyrazole; 1-(叔丁氧基羰基)吡唑; 1H-吡唑-1-羧酸叔丁酯; 1-Boc-吡唑

Database IDs

• CAS Number: 219580-32-2
• MDL Number: MFCD00800729
• PubChem SID: 162035566
• PubChem CID: 14499414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2704896
• LogD (pH = 7.4): 1.2704897
• Log P: 1.2704897
• Molar Refractivity: 44.4449 cm^3
• Polarizability: 17.120085 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161 °C/760 mmHg; 161°C/760mm
• Density: 1.036; 1.036 g/mL at 25 °C
• Refractive Index: n20/D 1.472

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H12N2O2

DETAILS

Sigma Aldrich - 693634

Packaging
5 g in glass bottle