4-bromo-2-methanesulfonylbenzonitrile

• ChemBase ID: 88749
• Molecular Formular: C8H6BrNO2S
• Molecular Mass: 260.10774
• Monoisotopic Mass: 258.93026144
• SMILES: N#Cc1c(cc(cc1)Br)S(=O)(=O)C
• Canonical SMILES: N#Cc1ccc(cc1S(=O)(=O)C)Br
• InChI: InChI=1S/C8H6BrNO2S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
• InChIKey: PUMSPSJVENMDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonylbenzonitrile
• IUPAC Traditional name: 4-bromo-2-methanesulfonylbenzonitrile
• Synonyms: 5-Bromo-2-cyanophenyl methyl sulphone; 4-Bromo-2-(methylsulphonyl)benzonitrile

Database IDs

• CAS Number: 1208402-11-2
• MDL Number: MFCD12828670
• PubChem SID: 162075658
• PubChem CID: 45933883

CALCULATED PROPERTIES

• Acid pKa: 19.585653
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4384031
• LogD (pH = 7.4): 1.4384031
• Log P: 1.4384031
• Molar Refractivity: 53.406 cm^3
• Polarizability: 21.084885 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive