4-bromo-1-(2-methylpropyl)-1H-pyrazole

• ChemBase ID: 136239
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: CC(C)Cn1cc(cn1)Br
• Canonical SMILES: CC(Cn1ncc(c1)Br)C
• InChI: InChI=1S/C7H11BrN2/c1-6(2)4-10-5-7(8)3-9-10/h3,5-6H,4H2,1-2H3
• InChIKey: HDXYNFLYDLDONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-methylpropyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-methylpropyl)pyrazole
• Synonyms: 4-Bromo-1-isobutylpyrazole; 4-溴-1-异丁基吡唑

Database IDs

• CAS Number: 1184394-32-8
• MDL Number: MFCD11520678
• PubChem SID: 162230510
• PubChem CID: 51892115

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4141383
• LogD (pH = 7.4): 2.4141614
• Log P: 2.4141617
• Molar Refractivity: 56.3284 cm^3
• Polarizability: 17.264233 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103 °C; 217.4 °F
• Density: 1.332 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H335
• GHS Precautionary statements: P261

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H11BrN2

DETAILS

Sigma Aldrich - 715344

Packaging
1 g in glass bottle