2-(4-bromobenzenesulfonyl)acetonitrile

• ChemBase ID: 91819
• Molecular Formular: C8H6BrNO2S
• Molecular Mass: 260.10774
• Monoisotopic Mass: 258.93026144
• SMILES: Brc1ccc(cc1)S(=O)(=O)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
• InChIKey: KSKSEVVFIOHIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(4-bromobenzenesulfonyl)acetonitrile
• Synonyms: 4-Bromobenzenesulphonyl acetonitrile; (4-Bromo-benzenesulfonyl)-acetonitrile

Database IDs

• CAS Number: 126891-45-0
• MDL Number: MFCD00129455
• PubChem SID: 162078517
• PubChem CID: 613538

CALCULATED PROPERTIES

• Acid pKa: 8.716505
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5745436
• LogD (pH = 7.4): 1.554384
• Log P: 1.5748068
• Molar Refractivity: 52.4993 cm^3
• Polarizability: 20.950638 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.39

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%