2-methanesulfonylacetonitrile

• ChemBase ID: 82438
• Molecular Formular: C3H5NO2S
• Molecular Mass: 119.1423
• Monoisotopic Mass: 119.00409941
• SMILES: S(=O)(=O)(CC#N)C
• Canonical SMILES: N#CCS(=O)(=O)C
• InChI: InChI=1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
• InChIKey: FOTRKCAZUSJCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylacetonitrile
• IUPAC Traditional name: methanesulfonylacetonitrile
• Synonyms: Cyanomethyl methyl sulphone; (Methylsulphonyl)acetonitrile; (Methylsulfonyl)acetonitrile; METHYLSULFONYLACETONITRILE; Methanesulfonylacetonitrile; Methylsulfonylacetonitrile; 2-methanesulfonylacetonitrile; (甲磺酰)乙腈; 甲磺酰乙腈

Database IDs

• CAS Number: 2274-42-2
• EC Number: 218-888-5
• MDL Number: MFCD00014743
• Beilstein Number: 969929
• PubChem SID: 162069557; 24851111
• PubChem CID: 75283

CALCULATED PROPERTIES

• Acid pKa: 12.034837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.308472
• LogD (pH = 7.4): -1.3084819
• Log P: -1.3084719
• Molar Refractivity: 25.3479 cm^3
• Polarizability: 10.395976 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C(lit.); 81-84°C; 82 - 84°C; 82-86°C
• Hydrophobicity(logP): -1.707

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-26-36; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280; P280H-P302+P352
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98+%
• Linear Formula: CH3SO2CH2CN

DETAILS

MP Biomedicals - 05208076

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 184365

Packaging
5, 25 g in glass bottle