4-(chlorosulfonyl)benzoic acid

• ChemBase ID: 76340
• Molecular Formular: C7H5ClO4S
• Molecular Mass: 220.6302
• Monoisotopic Mass: 219.95970732
• SMILES: O=C(c1ccc(cc1)S(=O)(=O)Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: PTCSSXYPZOFISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)benzoic acid
• Synonyms: 4-(Chlorosulfonyl)benzoic acid; 4-(Chlorosulphonyl)benzoic acid; 4-(chlorosulfonyl)benzoic acid; 4-(氯磺酰基)苯甲酸

Database IDs

• CAS Number: 10130-89-9
• EC Number: 233-367-2
• MDL Number: MFCD00007448
• PubChem SID: 24855231; 162041246
• PubChem CID: 82385

CALCULATED PROPERTIES

• Acid pKa: 3.459848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4531094
• LogD (pH = 7.4): -1.809861
• Log P: 1.5771317
• Molar Refractivity: 47.5084 cm^3
• Polarizability: 18.8764 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C; 233-235 °C(lit.)
• Hydrophobicity(logP): -0.087

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 3261 8/PG 2

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: ClSO2C6H4CO2H

DETAILS

Sigma Aldrich - 252700

Packaging
1, 5, 25 g in glass bottle