4-bromo-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 31996
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1n(c(c(c1)Br)C)C
• Canonical SMILES: Cc1c(Br)cnn1C
• InChI: InChI=1S/C5H7BrN2/c1-4-5(6)3-7-8(4)2/h3H,1-2H3
• InChIKey: YWTIJBYUQXQACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1,5-dimethylpyrazole
• Synonyms: 4-Bromo-1,5-dimethyl-1H-pyrazole; 4-Bromo-1,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 5775-86-0
• MDL Number: MFCD09759006
• PubChem SID: 160995303
• PubChem CID: 12615417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3693379
• LogD (pH = 7.4): 1.3694187
• Log P: 1.3694198
• Molar Refractivity: 47.7339 cm^3
• Polarizability: 13.592788 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; tech
• Empirical Formula (Hill Notation): C5H7BrN2

DETAILS

Sigma Aldrich - CBR00142

Other Notes
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Legal Information
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