4-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 110827
• Molecular Formular: C6H6O4S
• Molecular Mass: 174.17444
• Monoisotopic Mass: 173.99867967
• SMILES: Oc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
• InChIKey: FEPBITJSIHRMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: phenolsulfonic acid
• Synonyms: 4-Phenolsulfonic acid; 4-Hydroxybenzenesulfonic acid; p-PHENOLSULFONIC ACID, 65% SOLUTION; Phenol-4-sulfonic acid; 4-Hydroxybenzenesulfonic acid solution; 4-hydroxybenzenesulfonic acid; 苯酚-4-磺酸; 4-羟基苯磺酸 溶液

Database IDs

• CAS Number: 98-67-9; 1333-39-7
• EC Number: 202-691-6
• MDL Number: MFCD00007506
• Beilstein Number: 1869034
• PubChem SID: 162096008; 24887214; 24850348
• PubChem CID: 4765

CALCULATED PROPERTIES

• Acid pKa: -2.5869718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5259926
• LogD (pH = 7.4): -1.5400281
• Log P: 0.8505872
• Molar Refractivity: 38.6614 cm^3
• Polarizability: 15.6249695 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.337; 1.337 g/mL at 25 °C
• Refractive Index: 1.4890; n20/D 1.489
• Hydrophobicity(logP): -1.312

Safety Information

• RTECS: DB6970000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2586; UN1803
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34; 34-68
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318; H314-H341
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2586 8/PG 3

Product Information

• Purity: 65%; 95%
• Concentration: ~65% in H2O; 65 wt. % in H2O
• Grade: technical
• Impurities: ≤2% H2SO4; ≤2% phenol
• Linear Formula: HOC6H4SO3H

DETAILS

Sigma Aldrich - 171506

Packaging
1 L in glass bottle
5, 250 mL in glass bottle