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142246-48-8 molecular structure
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7-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride

ChemBase ID: 30663
Molecular Formular: C6H2Cl2N2O3S
Molecular Mass: 253.06268
Monoisotopic Mass: 251.91631829
SMILES and InChIs

SMILES:
c1(c2c(non2)c(cc1)Cl)S(=O)(=O)Cl
Canonical SMILES:
Clc1ccc(c2c1non2)S(=O)(=O)Cl
InChI:
InChI=1S/C6H2Cl2N2O3S/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H
InChIKey:
BPPRLMZEVZSIIJ-UHFFFAOYSA-N

Cite this record

CBID:30663 http://www.chembase.cn/molecule-30663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride
IUPAC Traditional name
7-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride
Synonyms
7-chlorobenzo[c][1,2,5]oxadiazole-4-sulfonyl chloride
7-Chloro-benzo[1,2,5]oxadiazole-4-sulfonyl chloride
4-Chloro-7-(chlorosulphonyl)-2,1,3-benzoxadiazole
7-Chloro-2,1,3-benzoxadiazole-4-sulphonyl chloride
4-Chloro-7-chlorosulfonyl-2,1,3-benzoxadiazole
CAS Number
142246-48-8
MDL Number
MFCD00191405
PubChem SID
160993970
24879562
PubChem CID
612515

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8736162  LogD (pH = 7.4) 1.8736162 
Log P 1.8736162  Molar Refractivity 51.1338 cm3
Polarizability 21.152384 Å3 Polar Surface Area 73.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-90 °C(lit.) expand Show data source
86-90°C expand Show data source
Absorption Wavelength
λmax 324 nm expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 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
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H2Cl2N2O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556505 external link
Application
Bifunctional fluorescent reagent. Cross-linking reagent
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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