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

• ChemBase ID: 136312
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: c1cn(nc1Br)C1CCCCO1
• Canonical SMILES: Brc1ccn(n1)C1CCCCO1
• InChI: InChI=1S/C8H11BrN2O/c9-7-4-5-11(10-7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2
• InChIKey: DFCAINPSKAFWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-bromo-1-(oxan-2-yl)pyrazole
• Synonyms: 3-Bromo-1-(2-tetrahydropyranyl)pyrazole; 3-Bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole; 3-Bromo-1-(2-tetrahydropyranyl)-1H-pyrazole; 3-溴-1-(2-四氢吡喃基)吡唑; 3-溴-1-(四氢-2H-吡喃-2-基)-1H-吡唑; 3-溴-1-(2-四氢吡喃基)-1H-吡唑

Database IDs

• CAS Number: 1044270-96-3
• MDL Number: MFCD16659986
• PubChem SID: 162230582
• PubChem CID: 57576537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.275946
• LogD (pH = 7.4): 2.2759478
• Log P: 2.2759478
• Molar Refractivity: 61.4599 cm^3
• Polarizability: 19.269157 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: 1.460 g/mL at 25 °C
• Refractive Index: n20/D 1.538

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H11BrN2O