1-(2-chloroethanesulfonyl)-4-fluorobenzene

• ChemBase ID: 94439
• Molecular Formular: C8H8ClFO2S
• Molecular Mass: 222.6643232
• Monoisotopic Mass: 221.9917564
• SMILES: Fc1ccc(cc1)S(=O)(=O)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: VOJIERKKDNYFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethanesulfonyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(2-chloroethanesulfonyl)-4-fluorobenzene
• Synonyms: 2-Chloroethyl 4-fluorophenyl sulfone; 2-Chloroethyl 4-fluorophenyl sulphone 97%; 2-氯乙基 4-氟苯基 砜

Database IDs

• CAS Number: 33330-46-0
• MDL Number: MFCD00203483
• PubChem SID: 162081093
• PubChem CID: 2736505

CALCULATED PROPERTIES

• Acid pKa: 18.918
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7729354
• LogD (pH = 7.4): 1.7729354
• Log P: 1.7729354
• Molar Refractivity: 49.1247 cm^3
• Polarizability: 19.773056 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C; 67-70°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%