4-(4-fluorophenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 96960
• Molecular Formular: C12H8ClFO2S
• Molecular Mass: 270.7071232
• Monoisotopic Mass: 269.9917564
• SMILES: Fc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8ClFO2S/c13-17(15,16)12-7-3-10(4-8-12)9-1-5-11(14)6-2-9/h1-8H
• InChIKey: CIDMHDJTWVMBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-fluorophenyl)benzenesulfonyl chloride
• Synonyms: 4-(4-Fluorophenyl)benzenesulfonyl chloride; 4′-Fluorobiphenyl-4-sulfonyl chloride; 4'-fluorobiphenyl-4-sulfonyl chloride; 4'-fluoro[1,1'-biphenyl]-4-sulfonyl chloride; 4-(Fluorophenyl)benzenesulphonyl chloride; 4'-Fluoro-[1,1'-biphenyl]-4-sulphonyl chloride; 4'-fluoro-[1,1'-biphenyl]-4-sulfonyl chloride

Database IDs

• CAS Number: 116748-66-4
• MDL Number: MFCD01631921
• PubChem SID: 162083604
• PubChem CID: 2794749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7094762
• LogD (pH = 7.4): 3.7094762
• Log P: 3.7094762
• Molar Refractivity: 65.6048 cm^3
• Polarizability: 26.951149 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C; 81-83°C
• Partition Coefficient: 4.169

Safety Information

• Storage Warning: Corrosive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 14-34
• 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

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C12H8ClFO2S

DETAILS

Sigma Aldrich - 737372

Packaging
1 g in glass bottle