4-bromobenzene-1-sulfonohydrazide

• ChemBase ID: 27351
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: S(=O)(=O)(NN)c1ccc(cc1)Br
• Canonical SMILES: NNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C6H7BrN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4,9H,8H2
• InChIKey: UXGNIMVLJMBZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-bromobenzenesulfonohydrazide
• Synonyms: 4-Bromobenzenesulfonohydrazide

Database IDs

• CAS Number: 2297-64-5
• MDL Number: MFCD00025102
• PubChem SID: 160990658
• PubChem CID: 75302

CALCULATED PROPERTIES

• Acid pKa: 9.464215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.051836
• LogD (pH = 7.4): 1.0771246
• Log P: 1.0515535
• Molar Refractivity: 50.3228 cm^3
• Polarizability: 20.013111 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.984

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%