benzenesulfonic acid hydrate

• ChemBase ID: 112052
• Molecular Formular: C6H8O4S
• Molecular Mass: 176.19032
• Monoisotopic Mass: 176.01432974
• SMILES: O.OS(=O)(=O)c1ccccc1
• Canonical SMILES: OS(=O)(=O)c1ccccc1.O
• InChI: InChI=1S/C6H6O3S.H2O/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H2
• InChIKey: MVIOINXPSFUJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid hydrate
• IUPAC Traditional name: benzenesulfonic acid hydrate
• Synonyms: Benzenesulfonic acid monohydrate; BENZENE SULFONIC ACID; 苯磺酸 一水合物

Database IDs

• CAS Number: 26158-00-9; 98-11-3
• EC Number: 202-638-7
• MDL Number: MFCD00149976
• Beilstein Number: 4552655
• PubChem SID: 162096828; 24868428
• PubChem CID: 15619088

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

• Melting Point: 42-49 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H314
• GHS Precautionary statements: 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
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H5SO3H · H2O

DETAILS

MP Biomedicals - 05222346

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 448737

Packaging
50, 250 g in glass bottle