chloromethanesulfonylbenzene

• ChemBase ID: 149820
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1ccc(cc1)S(=O)(=O)CCl
• Canonical SMILES: ClCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C7H7ClO2S/c8-6-11(9,10)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: NXAIQSVCXQZNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethanesulfonylbenzene
• IUPAC Traditional name: chloromethyl phenyl sulfone
• Synonyms: Chloromethyl phenyl sulfone; [(chloromethyl)sulfonyl]benzene; 氯甲基苯砜

Database IDs

• CAS Number: 7205-98-3
• EC Number: 230-581-8
• MDL Number: MFCD00007551
• Beilstein Number: 2046644
• PubChem SID: 24855175; 24859453; 162243982
• PubChem CID: 81625

CALCULATED PROPERTIES

• Acid pKa: 18.989164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5869244
• LogD (pH = 7.4): 1.5869244
• Log P: 1.5869244
• Molar Refractivity: 44.1522 cm^3
• Polarizability: 18.177992 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C; 51-53 °C(lit.); 53 - 55°C
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.114

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; ≥97.0% (HPLC); 95%
• Grade: purum
• Linear Formula: C6H5SO2CH2Cl

DETAILS

Sigma Aldrich - 324604

包装
5, 25 g in glass bottle

Sigma Aldrich - 25202

Other Notes
Reagent for preparing α,β-epoxy sulfones from aldehydes and ketones, versatile synthetic intermediates 1; Nucleophile used in vicarious nucleophilic substitution reactions to introduce a phenylsulfonylmethyl moiety 2