sodium methanesulfinate

• ChemBase ID: 8569
• Molecular Formular: CH3NaO2S
• Molecular Mass: 102.08809
• Monoisotopic Mass: 101.97514462
• SMILES: CS(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)C.[Na+]
• InChI: InChI=1S/CH4O2S.Na/c1-4(2)3;/h1H3,(H,2,3);/q;+1/p-1
• InChIKey: LYPGDCWPTHTUDO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium methanesulfinate
• IUPAC Traditional name: sodium methanesulfinate
• Synonyms: Methanesulphinic acid, sodium salt; Sodium methanesulphinate; Sodium methanesulfinate; Methanesulfinic acid sodium salt; Methanesulfinic acid, sodium salt; Methanesulfinic acid sodium salt; Sodium methanesulfinate; 甲磺酸钠; 甲烷亚磺酸 钠盐; 甲烷亚磺酸钠

Database IDs

• CAS Number: 20277-69-4
• EC Number: 243-669-6
• MDL Number: MFCD00040392
• Beilstein Number: 3565430
• PubChem SID: 24867119; 160971876
• PubChem CID: 2733271

CALCULATED PROPERTIES

• Acid pKa: 2.0
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9652312
• LogD (pH = 7.4): -2.9892845
• Log P: -0.7258
• Molar Refractivity: 14.5873 cm^3
• Polarizability: 6.6273723 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226 °C (dec.)(lit.); 222-226(dec.)°C; 223-225°C; 227-230°C

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; Harmful/Air Sensitive/Hygroscopic/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%; 90%; 95%
• Grade: technical grade
• Linear Formula: CH3SO2Na

DETAILS

Sigma Aldrich - 433063

Packaging
1, 10 g in glass bottle

REFERENCES

• Nucleophilic reagent for preparation of alkyl methyl sulfones: J. Am. Chem. Soc., 75, 5582 (1953). Aryl methyl sulfones are formed by S_NAr displacement of activated p-fluoroor p-chloro substituents from aryl aldehydes, ketones, nitriles or nitro compounds in DMSO: J. Org. Chem., 54, 4691 (1989). In the presence of CuI in DMF, displacement of non-activated iodoarenes occurs: Tetrahedron Lett., 36, 6239 (1995); see also: J. Org. Chem., 70, 2696 (2005). Under similar conditions, selective displacement of an aryl bromo substituent in the presence of an aryl fluoro can be effected.: J. Org. Chem., 70, 268 (2005). Arylboronic acids undergo displacement with the reagent under mild conditions in the presence of copper(II) acetate in DMF or DMSO; selective displacement of the boronate group from 3-bromobenzeneboronic acid is possible: Tetrahedron Lett., 45, 3233 (2004).