2-(2,5-dibromobenzenesulfonyl)acetonitrile

• ChemBase ID: 231254
• Molecular Formular: C8H5Br2NO2S
• Molecular Mass: 339.0038
• Monoisotopic Mass: 336.84077341
• SMILES: S(=O)(=O)(c1cc(ccc1Br)Br)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1cc(Br)ccc1Br
• InChI: InChI=1S/C8H5Br2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
• InChIKey: DBSWBTAIYOYELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dibromobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(2,5-dibromobenzenesulfonyl)acetonitrile
• Synonyms: (2,5-Dibromo-benzenesulfonyl)-acetonitrile

Database IDs

• MDL Number: MFCD03972108
• PubChem SID: 164287164
• PubChem CID: 2410977

CALCULATED PROPERTIES

• Acid pKa: 8.635789
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3432424
• LogD (pH = 7.4): 2.3190813
• Log P: 2.3435595
• Molar Refractivity: 60.1221 cm^3
• Polarizability: 24.057701 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%