2-sulfobenzoic acid hydrate

• ChemBase ID: 137262
• Molecular Formular: C7H8O6S
• Molecular Mass: 220.19982
• Monoisotopic Mass: 220.00415898
• SMILES: c1ccc(c(c1)C(=O)O)S(=O)(=O)O.O
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)O.O
• InChI: InChI=1S/C7H6O5S.H2O/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H2
• InChIKey: HVJWSZOEEIYKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfobenzoic acid hydrate
• IUPAC Traditional name: benzoic acid, 2-sulfo- hydrate
• Synonyms: 2-Sulfobenzoic acid hydrate; 2-Carboxybenzenesulfonic acid hydrate; 2-磺基苯甲酸 水合物

Database IDs

• CAS Number: 123333-68-6
• EC Number: 201-322-6; 211-176-5
• MDL Number: MFCD00149534
• Beilstein Number: 2106852
• PubChem SID: 162231527
• PubChem CID: 24820382

CALCULATED PROPERTIES

• Acid pKa: -2.6716342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9256754
• LogD (pH = 7.4): -5.0245905
• Log P: 0.81173545
• Molar Refractivity: 43.9367 cm^3
• Polarizability: 17.431236 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 68-72°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; 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 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: HO3SC6H4CO2H · xH2O