2-(4-chlorobenzenesulfonyl)acetonitrile

• ChemBase ID: 65831
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: c1c(ccc(c1)Cl)S(=O)(=O)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
• InChIKey: HAQGVGPNKGGSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)acetonitrile
• Synonyms: 2-(4-Chlorophenylsulfonyl)acetonitrile; 4-Chlorophenyl cyanomethyl sulphone; [(4-Chlorophenyl)sulphonyl]acetonitrile 98%; (4-Chlorobenzenesulfonyl)acetonitrile; (4-Chlorophenylsulfonyl)acetonitrile; p-CHLOROPHENYLSULFONYLACETONITRILE; (4-氯苯磺酰)乙腈

Database IDs

• CAS Number: 1851-09-8
• EC Number: 000-000-0
• MDL Number: MFCD00045626
• Beilstein Number: 1819678
• PubChem SID: 162031570
• PubChem CID: 735829

CALCULATED PROPERTIES

• Acid pKa: 16.618948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4100989
• LogD (pH = 7.4): 1.4100989
• Log P: 1.4100989
• Molar Refractivity: 49.6813 cm^3
• Polarizability: 19.946121 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C; 168-172°C; 169-173°C
• Boiling Point: 421°C
• Density: 1.409

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98+%

DETAILS

MP Biomedicals - 05213528

MP Biomedicals Rare Chemical collection