1-[4-(bromomethyl)phenyl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 77501
• Molecular Formular: C12H13BrN2
• Molecular Mass: 265.14902
• Monoisotopic Mass: 264.02621043
• SMILES: BrCc1ccc(cc1)n1c(cc(n1)C)C
• Canonical SMILES: BrCc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C12H13BrN2/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8H2,1-2H3
• InChIKey: RHOBMGYKCJRQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(bromomethyl)phenyl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-[4-(bromomethyl)phenyl]-3,5-dimethylpyrazole
• Synonyms: 1-[4-(Bromomethyl)phenyl]-3,5-dimethyl-1H-pyrazole; 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzyl bromide 97%; 1-[4-(bromomethyl)phenyl]-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 937796-05-9
• MDL Number: MFCD09879977
• PubChem SID: 162042373
• PubChem CID: 24229760

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1614187
• LogD (pH = 7.4): 3.1627166
• Log P: 3.162733
• Molar Refractivity: 67.0113 cm^3
• Polarizability: 25.363083 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120.5-122.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%