1-bromo-4-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 89940
• Molecular Formular: C7H6BrNO4S
• Molecular Mass: 280.09584
• Monoisotopic Mass: 278.92009068
• SMILES: Brc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Br)S(=O)(=O)C
• InChI: InChI=1S/C7H6BrNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: ZRANEAXTVRBKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-methanesulfonyl-2-nitrobenzene
• Synonyms: 1-Bromo-4-(methylsulphonyl)-2-nitrobenzene 98%; 1-BROMO-4-(METHYLSULPHONYL)-2-NITROBENZENE

Database IDs

• CAS Number: 94832-06-1
• MDL Number: MFCD00054605
• PubChem SID: 162076795
• PubChem CID: 2060366

CALCULATED PROPERTIES

• Acid pKa: 19.64205
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5222912
• LogD (pH = 7.4): 1.5222912
• Log P: 1.5222912
• Molar Refractivity: 54.0049 cm^3
• Polarizability: 21.330946 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%