1-(benzenesulfonyl)-4-chlorobenzene

• ChemBase ID: 149272
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H9ClO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H
• InChIKey: OFCFYWOKHPOXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-chlorobenzene
• IUPAC Traditional name: sulphenone
• Synonyms: 4-Chlorophenyl phenyl sulfone; 4-Chlorodiphenyl sulfone; 4-Chlorophenyl phenyl sulfone; 对氯苯基苯基砜; 4-氯二苯砜

Database IDs

• CAS Number: 80-00-2
• EC Number: 201-242-1
• MDL Number: MFCD00007549
• Merck Index: 148988
• PubChem SID: 162243440; 24851631
• PubChem CID: 6621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5321252
• LogD (pH = 7.4): 3.5321252
• Log P: 3.5321252
• Molar Refractivity: 64.395 cm^3
• Polarizability: 26.255028 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.); 90-94°C

Safety Information

• RTECS: WR5775000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%; 97%
• Linear Formula: ClC6H4SO2C6H5

DETAILS

Sigma Aldrich - 194115

Packaging
5, 100 g in glass bottle