4-(bromomethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 96357
• Molecular Formular: C12H10BrF3N2O
• Molecular Mass: 335.1198096
• Monoisotopic Mass: 333.99285961
• SMILES: n1c(c(c(n1C)Oc1ccccc1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H10BrF3N2O/c1-18-11(19-8-5-3-2-4-6-8)9(7-13)10(17-18)12(14,15)16/h2-6H,7H2,1H3
• InChIKey: ZPLVOLPZNXRNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(bromomethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole
• Synonyms: 4-(bromomethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole; 4-(Bromomethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 912569-72-3
• MDL Number: MFCD09879947
• PubChem SID: 162083006
• PubChem CID: 24229723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0271196
• LogD (pH = 7.4): 4.02712
• Log P: 4.02712
• Molar Refractivity: 78.9076 cm^3
• Polarizability: 25.199633 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75.5-77.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%