1-(bromomethyl)-4-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 12263
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: c1(c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])CBr
• Canonical SMILES: BrCc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C8H8BrNO4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5H2,1H3
• InChIKey: ZXOQKCSPENGHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methanesulfonyl-2-nitrobenzene
• Synonyms: 1-(Bromomethyl)-4-(methylsulfonyl)-2-nitrobenzene; 1-(Bromomethyl)-4-(methylsulphonyl)-2-nitrobenzene

Database IDs

• CAS Number: 849035-67-2
• MDL Number: MFCD04037930
• PubChem SID: 160975570
• PubChem CID: 2761061

CALCULATED PROPERTIES

• Acid pKa: 19.663597
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5262759
• LogD (pH = 7.4): 1.5262759
• Log P: 1.5262759
• Molar Refractivity: 60.2367 cm^3
• Polarizability: 23.025492 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false