3-(chlorosulfonyl)benzoic acid

• ChemBase ID: 68770
• Molecular Formular: C7H5ClO4S
• Molecular Mass: 220.6302
• Monoisotopic Mass: 219.95970732
• SMILES: C(=O)(c1cc(ccc1)S(=O)(=O)Cl)O
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: LMRKXSDOAFUINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)benzoic acid
• Synonyms: 3-Carboxybenzenesulphonyl chloride; 3-(Chlorosulphonyl)benzoic acid; 3-chlorosulfonylbenzoic acid; 3-(Chlorosulfonyl)benzoic acid; 3-Chlorosulfony benzoic acid; 3-(Chlorosulfonyl)benzoic acid; 3-Carboxybenzenesulfonyl chloride; 3-(氯磺酰基)苯甲酸

Database IDs

• CAS Number: 4025-64-3
• EC Number: 223-692-8
• MDL Number: MFCD00024877
• Beilstein Number: 2645465
• PubChem SID: 24867699; 162034500
• PubChem CID: 77641

CALCULATED PROPERTIES

• Acid pKa: 3.7357912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18709472
• LogD (pH = 7.4): -1.7135658
• Log P: 1.5771317
• Molar Refractivity: 47.5084 cm^3
• Polarizability: 18.875704 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.); 128-133°C; 133-138°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3096
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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%; 95+%; 97%
• Linear Formula: ClSO2C6H4CO2H

DETAILS

Sigma Aldrich - 441759

Packaging
5, 25 g in glass bottle