4-bromo-5-methyl-3-phenyl-1H-pyrazole

• ChemBase ID: 124565
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: c1(c(c(n[nH]1)C)Br)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1Br)c1ccccc1
• InChI: InChI=1S/C10H9BrN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
• InChIKey: OMGCVNHAFYEVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-3-phenyl-1H-pyrazole; 4-bromo-3-methyl-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-methyl-5-phenyl-2H-pyrazole; 4-bromo-3-methyl-5-phenyl-1H-pyrazole
• Synonyms: 4-Bromo-3-methyl-5-phenylpyrazole; 4-Bromo-3-methyl-5-phenyl-1H-pyrazole; 4-bromo-3-methyl-5-phenyl-1H-pyrazole

Database IDs

• CAS Number: 13808-66-7
• MDL Number: MFCD01605715
• PubChem SID: 162218918
• PubChem CID: 744335

CALCULATED PROPERTIES

• Acid pKa: 13.944114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.278666
• LogD (pH = 7.4): 3.2788174
• Log P: 3.2788196
• Molar Refractivity: 57.2821 cm^3
• Polarizability: 22.537712 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9BrN2

DETAILS

Sigma Aldrich - 730769

Packaging
1 g in glass bottle