4-bromo-1-(oxan-2-yl)-1H-pyrazole

• ChemBase ID: 143068
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: c1c(cn(n1)C1CCCCO1)Br
• Canonical SMILES: Brc1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C8H11BrN2O/c9-7-5-10-11(6-7)8-3-1-2-4-12-8/h5-6,8H,1-4H2
• InChIKey: HDNCEUNJWJHWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(oxan-2-yl)pyrazole
• Synonyms: 4-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole; 4-Bromo-(N-tetrahydropyranyl)pyrazole; 4-Bromo-1-(2-tetrahydropyranyl)pyrazole; 4-溴-(N-四氢吡喃基)吡唑; 4-溴-1-(2-四氢吡喃基)吡唑

Database IDs

• CAS Number: 82099-98-7
• MDL Number: MFCD12026052
• PubChem SID: 162237291
• PubChem CID: 46739466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0704138
• LogD (pH = 7.4): 2.0704255
• Log P: 2.0704257
• Molar Refractivity: 60.6177 cm^3
• Polarizability: 19.220121 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.493 g/mL at 25 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H11BrN2O

DETAILS

Sigma Aldrich - 720135

Packaging
1, 5 g in glass bottle