sodium 4-ethenylbenzene-1-sulfonate hydrate

• ChemBase ID: 146721
• Molecular Formular: C8H9NaO4S
• Molecular Mass: 224.20943
• Monoisotopic Mass: 224.01192405
• SMILES: C=Cc1ccc(cc1)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: C=Cc1ccc(cc1)S(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C8H8O3S.Na.H2O/c1-2-7-3-5-8(6-4-7)12(9,10)11;;/h2-6H,1H2,(H,9,10,11);;1H2/q;+1;/p-1
• InChIKey: AATHLPHPRXGBAI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-ethenylbenzene-1-sulfonate hydrate
• IUPAC Traditional name: sodium 4-ethenylbenzenesulfonate hydrate
• Synonyms: 4-Styrenesulfonic acid sodium salt hydrate; 4-Vinylbenzenesulfonic acid sodium salt hydrate; 4-Styrenesulfonic acid sodium salt hydrate, solution; Sodium 4-vinylbenzenesulfonate hydrate; 4-苯乙烯磺酸 钠盐 水合物; 4-乙烯基苯磺酸 钠盐 水合物; 4-苯乙烯磺酸 钠盐 水合物，溶液

Database IDs

• CAS Number: 2695-37-6; 123333-94-8
• EC Number: 220-266-3
• MDL Number: MFCD03092905
• PubChem SID: 24859386; 162240913; 24879308
• PubChem CID: 23681144

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

• Melting Point: 151-154 °C
• Boiling Point: 111-112 °C
• Flash Point: 26 °C; 78.8 °F
• Density: 1.043 g/mL at 25 °C
• Refractive Index: n20/D 1.387

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/22-37-41; 22-36/37/38
• Safety Statements: 26-36/37; 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H315-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 95+%
• Concentration: 20 wt. % in water: tert-butanol, 3:1
• Linear Formula: H2C=CHC6H4SO3Na; H2C=CHC6H4SO3Na·xH2O

DETAILS

Sigma Aldrich - 553158

Packaging
1 L in glass bottle
100 mL in glass bottle

Sigma Aldrich - 328596

Packaging
100, 500 g in glass bottle