2-(4-methylbenzenesulfonyl)acetonitrile

• ChemBase ID: 9753
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c1c(ccc(c1)S(=O)(=O)CC#N)C
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3
• InChIKey: BBNNLJMGPASZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)acetonitrile
• Synonyms: 4-Toluenesulfonylacetonitrile; 4-(Methylphenyl)sulfonylacetonitrile; 4-Methylbenzenesulfonylacetonitrile; p-Toluenesulfonylacetonitrile; [(4-Methylphenyl)sulfonyl]acetonitrile; p-TOLYLSULFONYLACETONITRILE; [(4-Methylphenyl)sulphonyl]acetonitrile; 4-(Toluenesulphonyl)acetonitrile 98%; 对甲苯磺酰乙腈

Database IDs

• CAS Number: 5697-44-9
• EC Number: 227-173-7
• MDL Number: MFCD00039487
• Beilstein Number: 1842131
• PubChem SID: 160973060
• PubChem CID: 79776

CALCULATED PROPERTIES

• Acid pKa: 16.637138
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3194755
• LogD (pH = 7.4): 1.3194755
• Log P: 1.3194755
• Molar Refractivity: 49.9177 cm^3
• Polarizability: 19.770678 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C; 145-147°C; 147-152°C
• Partition Coefficient: 0.89

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%; 98+%

DETAILS

MP Biomedicals - 05217861

MP Biomedicals Rare Chemical collection

REFERENCES

• Monoalkylation has been achieved in high yield using DBU in benzene: Synthesis, 690 (1977).