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7205-98-3 molecular structure
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chloromethanesulfonylbenzene

ChemBase ID: 149820
Molecular Formular: C7H7ClO2S
Molecular Mass: 190.64728
Monoisotopic Mass: 189.98552814
SMILES and InChIs

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

Cite this record

CBID:149820 http://www.chembase.cn/molecule-149820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chloromethanesulfonylbenzene
IUPAC Traditional name
chloromethyl phenyl sulfone
Synonyms
Chloromethyl phenyl sulfone
[(chloromethyl)sulfonyl]benzene
氯甲基苯砜
CAS Number
7205-98-3
EC Number
230-581-8
MDL Number
MFCD00007551
Beilstein Number
2046644
PubChem SID
162243982
24855175
24859453
PubChem CID
81625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.989164  H Acceptors
H Donor LogD (pH = 5.5) 1.5869244 
LogD (pH = 7.4) 1.5869244  Log P 1.5869244 
Molar Refractivity 44.1522 cm3 Polarizability 18.177992 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51-53 °C expand Show data source
51-53 °C(lit.) expand Show data source
53 - 55°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
1.114 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97% expand Show data source
≥97.0% (HPLC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5SO2CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 324604 external link
包装
5, 25 g in glass bottle
Sigma Aldrich - 25202 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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