benzenesulfonic acid

• ChemBase ID: 77883
• Molecular Formular: C6H6O3S
• Molecular Mass: 158.17504
• Monoisotopic Mass: 158.00376505
• SMILES: S(=O)(=O)(c1ccccc1)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
• InChIKey: SRSXLGNVWSONIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid
• IUPAC Traditional name: benzenesulfonic acid
• Synonyms: Benzenesulfonic acid; Benzenesulphonic acid 94%; Benzene sulphonic acid; Benzenesulphonic acid; Phenylsulfonic acid; Benzenesulfonic acid; Benzenesulfonic acid solution; 苯磺酸; 苯磺酸 溶液

Database IDs

• CAS Number: 98-11-3
• EC Number: 202-638-7
• MDL Number: MFCD00011689
• Beilstein Number: 742513; 4552655
• Merck Index: 141070
• PubChem SID: 24847719; 162042726; 24848198
• PubChem CID: 7371
• Chemspider ID: 7093
• Unique Ingredient Identifier: 685928Z18A
• Wikipedia Title: Benzenesulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -2.3604202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2222449
• LogD (pH = 7.4): -1.2222463
• Log P: 1.1541525
• Molar Refractivity: 36.6805 cm^3
• Polarizability: 14.9541025 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/10 mL, clear, colorless; Soluble in alcohol, insoluble in non-polar solvents; Soluble in water
• Apperance: Colorless crystalline solid
• Melting Point: * 44 °C (hydrate)* 51 °C (anhydrous); 30-60 °C
• Boiling Point: 190°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.30; 1.32 g/cm^3 (47 °C)
• Hydrophobicity(logP): -0.645
• pKa: -2.8

Safety Information

• Storage Warning: Harmful/Corrosive
• RTECS: DB4200000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2583; 2586; UN2586
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; 3; III
• Risk Statements: 22-34; R20 R22 R34 R36 R37 R38
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S26 S36/37/39 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• Main Hazard: Corrosive
• GHS Hazard statements: H301-H315-H318; H302-H314; H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P301 + P310-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2583 8/PG 2; UN 2586 8/PG 3

Product Information

• Purity: ≥90% (T); ≥98.0% (w/w) (T); ≥99.8% (area, HPLC); 30-35% (T); 90%; 95%; 95+%; 98.0% (T); tech. ca 75% w/w aq. soln.
• Grade: technical; technical grade
• Suitability: corresponds for identity (IR) (ATR)
• Ignition Residue: ≤0.2%
• Impurities: ≤0.05% phenyl p-tolylsulfone(area); ≤0.1% any not specified impurity(area); ≤1% water (Karl Fischer); ≤1.0% water; ≤2 mg/kg residual solvents (benzene) (GC); ≤5000 mg/kg residual solvents (heptane) (GC); ≤890 mg/kg residual solcents (toluene) (GC)
• Antion Traces: sulfate (SO42-): ≤600 mg/kg
• Quality Level: GMP
• Linear Formula: C6H5SO3H
• Empirical Formula (Hill Notation): C6H6O3S

DETAILS

Sigma Aldrich - 12635

Packaging
1 kg in glass bottle
25 kg in steel drum
25, 100, 500 g in glass bottle

Sigma Aldrich - 135070

Packaging
1 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 93792

Analysis Note
white/colorless to slightly beige crystals; powder with lumps
Packaging
larger quantities on request