4-chlorobenzene-1-sulfonic acid

• ChemBase ID: 70358
• Molecular Formular: C6H5ClO3S
• Molecular Mass: 192.6201
• Monoisotopic Mass: 191.9647927
• SMILES: c1(ccc(cc1)Cl)S(=O)(=O)O
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
• InChIKey: RJWBTWIBUIGANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1-sulfonic acid
• IUPAC Traditional name: 4-chlorobenzenesulfonic acid
• Synonyms: 4-Chlorobenzenesulfonic acid; 4-Chlorobenzenesulphonic acid 98%; 4-Chlorobenzenesulfonic acid; 4-氯苯磺酸

Database IDs

• CAS Number: 98-66-8
• EC Number: 202-690-0
• MDL Number: MFCD00065342
• PubChem SID: 162036078; 24860090
• PubChem CID: 7400

CALCULATED PROPERTIES

• Acid pKa: -2.9399114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6182012
• LogD (pH = 7.4): -0.61820155
• Log P: 1.7581972
• Molar Refractivity: 41.4853 cm^3
• Polarizability: 16.913376 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149 °C/22 mmHg(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: DB5074000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2583
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 2583 8/PG 2

Product Information

• Purity: 90%; 95+%; 97%
• Grade: technical grade
• Impurities: <3.5% H2SO4
• Linear Formula: ClC6H4SO3H

DETAILS

Sigma Aldrich - 332925

Packaging
25 g in glass bottle