4-bromo-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 28346
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1c(c(cn1C)Br)C
• Canonical SMILES: Cn1cc(c(n1)C)Br
• InChI: InChI=1S/C5H7BrN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3
• InChIKey: UESOBPUTZLYSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1,3-dimethylpyrazole
• Synonyms: 4-Bromo-1,3-dimethyl-1H-pyrazole; 4-Bromo-1,3-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 5775-82-6
• MDL Number: MFCD00985488
• PubChem SID: 160991653
• PubChem CID: 12615416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3009629
• LogD (pH = 7.4): 1.3012253
• Log P: 1.3012286
• Molar Refractivity: 47.1757 cm^3
• Polarizability: 13.591282 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 103 °C; 217.4 °F
• Density: 1.487 g/mL at 25 °C
• Refractive Index: n20/D 1.521

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H7BrN2

DETAILS

Sigma Aldrich - 724572

Packaging
1, 5 g in glass bottle