(5-bromo-2-fluoro-4-methanesulfonylphenyl)hydrazine

• ChemBase ID: 22545
• Molecular Formular: C7H8BrFN2O2S
• Molecular Mass: 283.1180232
• Monoisotopic Mass: 281.94738873
• SMILES: N(N)c1c(cc(c(c1)Br)S(=O)(=O)C)F
• Canonical SMILES: NNc1cc(Br)c(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C7H8BrFN2O2S/c1-14(12,13)7-3-5(9)6(11-10)2-4(7)8/h2-3,11H,10H2,1H3
• InChIKey: GADQRCLYJDAYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-fluoro-4-methanesulfonylphenyl)hydrazine
• IUPAC Traditional name: (5-bromo-2-fluoro-4-methanesulfonylphenyl)hydrazine
• Synonyms: 1-(5-Bromo-2-fluoro-4-methylsulfonyl)-phenylhydrazine

Database IDs

• MDL Number: MFCD09839315
• PubChem SID: 160985852
• PubChem CID: 28306250

CALCULATED PROPERTIES

• Acid pKa: 13.829669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0943291
• LogD (pH = 7.4): 1.115666
• Log P: 1.1166515
• Molar Refractivity: 57.6075 cm^3
• Polarizability: 21.687117 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false