4-bromo-1-[(2,3-difluorophenyl)methyl]-1H-pyrazole

• ChemBase ID: 235095
• Molecular Formular: C10H7BrF2N2
• Molecular Mass: 273.0767864
• Monoisotopic Mass: 271.97606667
• SMILES: n1(ncc(c1)Br)Cc1c(c(F)ccc1)F
• Canonical SMILES: Brc1cnn(c1)Cc1cccc(c1F)F
• InChI: InChI=1S/C10H7BrF2N2/c11-8-4-14-15(6-8)5-7-2-1-3-9(12)10(7)13/h1-4,6H,5H2
• InChIKey: WPIGGXVZAHNDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(2,3-difluorophenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-[(2,3-difluorophenyl)methyl]pyrazole
• Synonyms: 4-bromo-1-[(2,3-difluorophenyl)methyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD12780065
• PubChem SID: 164291005
• PubChem CID: 55137513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1797142
• LogD (pH = 7.4): 3.1797352
• Log P: 3.1797354
• Molar Refractivity: 67.6296 cm^3
• Polarizability: 20.914978 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 3.387

Product Information

• Purity: 95%