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163295-70-3 molecular structure
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(3,5-dichlorophenyl)methanesulfonyl chloride

ChemBase ID: 76186
Molecular Formular: C7H5Cl3O2S
Molecular Mass: 259.5374
Monoisotopic Mass: 257.90758344
SMILES and InChIs

SMILES:
S(=O)(=O)(Cc1cc(cc(c1)Cl)Cl)Cl
Canonical SMILES:
Clc1cc(cc(c1)Cl)CS(=O)(=O)Cl
InChI:
InChI=1S/C7H5Cl3O2S/c8-6-1-5(2-7(9)3-6)4-13(10,11)12/h1-3H,4H2
InChIKey:
GZMJRPMBVICCFL-UHFFFAOYSA-N

Cite this record

CBID:76186 http://www.chembase.cn/molecule-76186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-dichlorophenyl)methanesulfonyl chloride
IUPAC Traditional name
(3,5-dichlorophenyl)methanesulfonyl chloride
Synonyms
(3,5-dichlorophenyl)methanesulfonyl chloride
(3,5-Dichlorophenyl)methylsulphonyl chloride
(3,5-Dichlorophenyl)methanesulfonyl chloride
3,5-Dichloro-alpha-toluenesufonyl chloride
3,5-二氯-α-甲苯基磺酰氯
CAS Number
163295-70-3
MDL Number
MFCD01631928
PubChem SID
162041094
PubChem CID
4993270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4993270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.962364  H Acceptors
H Donor LogD (pH = 5.5) 2.8897743 
LogD (pH = 7.4) 2.8897743  Log P 2.8897743 
Molar Refractivity 54.4492 cm3 Polarizability 22.170591 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)
Hydrophobicity(logP)
1.861 expand Show data source
Storage Warning
Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3096 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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