4-(chlorylsulfanyl)benzoic acid

• ChemBase ID: 295446
• Molecular Formular: C7H5ClO4S
• Molecular Mass: 220.6302
• Monoisotopic Mass: 219.95970732
• SMILES: c1cc(ccc1C(=O)O)S[Cl](=O)=O
• Canonical SMILES: O=[Cl](=O)Sc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H5ClO4S/c9-7(10)5-1-3-6(4-2-5)13-8(11)12/h1-4H,(H,9,10)
• InChIKey: CTQIWYVBEJTIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-(chlorylsulfanyl)benzoic acid
• Synonyms: 4-Carboxybenzenesulfonyl chloride; 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: 180680977
• PubChem CID: 20762184

CALCULATED PROPERTIES

• Acid pKa: 3.7684894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4763843
• LogD (pH = 7.4): -1.0675516
• Log P: 2.2090187
• Molar Refractivity: 47.5084 cm^3
• Polarizability: 18.944931 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-232°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%