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4533-95-3 molecular structure
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2-chloro-5-nitrobenzene-1-sulfonyl chloride

ChemBase ID: 164474
Molecular Formular: C6H3Cl2NO4S
Molecular Mass: 256.06332
Monoisotopic Mass: 254.91598394
SMILES and InChIs

SMILES:
c1(ccc(c(c1)S(=O)(=O)Cl)Cl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl
InChI:
InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
InChIKey:
COZWQPZDKVIVFS-UHFFFAOYSA-N

Cite this record

CBID:164474 http://www.chembase.cn/molecule-164474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitrobenzene-1-sulfonyl chloride
IUPAC Traditional name
2-chloro-5-nitrobenzenesulfonyl chloride
Synonyms
NSC 350627
2-Chloro-5-nitrobenzenesulfonyl Chloride
2-Chloro-5-nitro-benzenesulfonyl chloride
CAS Number
4533-95-3
MDL Number
MFCD00129813
PubChem SID
162258609
PubChem CID
20630

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20630 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4635777  LogD (pH = 7.4) 2.4635777 
Log P 2.4635777  Molar Refractivity 52.3817 cm3
Polarizability 20.474102 Å3 Polar Surface Area 79.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
85 - 87°C expand Show data source
88-90°C expand Show data source
Hydrophobicity(logP)
0.626 expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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