5-(chlorosulfonyl)-2-fluorobenzoic acid

• ChemBase ID: 96767
• Molecular Formular: C7H4ClFO4S
• Molecular Mass: 238.6206632
• Monoisotopic Mass: 237.95028551
• SMILES: S(=O)(=O)(c1ccc(c(c1)C(=O)O)F)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClFO4S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: CISMZCVQNVNWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-fluorobenzoic acid
• Synonyms: 5-Chlorosulfonyl-2-fluorobenzoic acid; 5-(chlorosulfonyl)-2-fluorobenzoic acid; 5-(Chlorosulphonyl)-2-fluorobenzoic acid

Database IDs

• CAS Number: 37098-75-2
• MDL Number: MFCD03030335
• PubChem SID: 162083416
• PubChem CID: 608984

CALCULATED PROPERTIES

• Acid pKa: 2.9526675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7856811
• LogD (pH = 7.4): -1.760114
• Log P: 1.7198337
• Molar Refractivity: 47.7248 cm^3
• Polarizability: 18.733154 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C; 111-113°C
• Hydrophobicity(logP): -0.206

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• 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: 95%; 97%; 98%