sodium 4-ethenylbenzene-1-sulfonate

• ChemBase ID: 151776
• Molecular Formular: C8H7NaO3S
• Molecular Mass: 206.19415
• Monoisotopic Mass: 206.00135937
• SMILES: C=Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: C=Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H8O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1
• InChIKey: XFTALRAZSCGSKN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-ethenylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-ethenylbenzenesulfonate
• Synonyms: Sodium 4-vinylbenzenesulfonate hydrate; 4-Vinylbenzenesulfonic acid sodium salt hydrate; Styrene-4-sulfonic acid sodium salt hydrate; 4-Vinylbenzenesulfonic acid sodium salt; Styrene-4-sulfonic acid sodium salt; Sodium 4-vinylbenzenesulfonate; Poly(styrene sulfonic acid) sodium salt, M.W. 70,000; Sodium styrene-4-sulfonate; Styrene-4-sulfonic acid sodium salt; 4-乙烯基苯磺酸钠盐水合物; 4-乙烯基苯磺酸 钠盐; 苯乙烯-4-磺酸 钠盐; 对苯乙烯磺酸钠; 聚(苯乙烯磺酸)钠盐, M.W. 70,000; 4-苯乙烯磺酸钠盐

Database IDs

• CAS Number: 2695-37-6; 25704-18-1
• EC Number: 220-266-3
• MDL Number: MFCD03092905; MFCD00084449; MFCD00013379
• Beilstein Number: 3575931
• PubChem SID: 162245923; 24889957
• PubChem CID: 3571582

CALCULATED PROPERTIES

• Acid pKa: -2.1261108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.48554176
• LogD (pH = 7.4): -0.48554417
• Log P: 1.8908546
• Molar Refractivity: 45.2451 cm^3
• Polarizability: 18.341585 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: >320°C; ≥300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26; 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (T); tech. 90%
• Grade: technical
• Empirical Formula (Hill Notation): C8H7NaO3S

DETAILS

Sigma Aldrich - 94904

Packaging
100, 500 g in poly bottle