tert-butyl 4-bromo-1H-pyrazole-1-carboxylate

• ChemBase ID: 88785
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: n1(ncc(c1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1ncc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
• InChIKey: IQEFCRDQVLIADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromo-1H-pyrazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromopyrazole-1-carboxylate
• Synonyms: 1-Boc-4-bromopyrazole; tert-Butyl 4-bromo-1H-pyrazole-1-carboxylate; 4-Bromo-1H-pyrazole, N1-BOC protected; tert-Butyl 4-bromo-1H-pyrazole-1-carboxylate; 1-Boc-4-溴吡唑

Database IDs

• CAS Number: 1150271-23-0
• MDL Number: MFCD09999163
• PubChem SID: 162104649
• PubChem CID: 45789723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0392423
• LogD (pH = 7.4): 2.0392423
• Log P: 2.0392423
• Molar Refractivity: 52.0677 cm^3
• Polarizability: 20.082304 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C; 48-52°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H11BrN2O2

DETAILS

Sigma Aldrich - 694266

Packaging
1, 10 g in glass bottle