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56542-67-7 molecular structure
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3-cyanobenzene-1-sulfonyl chloride

ChemBase ID: 10355
Molecular Formular: C7H4ClNO2S
Molecular Mass: 201.63016
Monoisotopic Mass: 200.96512705
SMILES and InChIs

SMILES:
c1ccc(cc1S(=O)(=O)Cl)C#N
Canonical SMILES:
N#Cc1cccc(c1)S(=O)(=O)Cl
InChI:
InChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H
InChIKey:
BHNRGBRMCNHNQD-UHFFFAOYSA-N

Cite this record

CBID:10355 http://www.chembase.cn/molecule-10355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyanobenzene-1-sulfonyl chloride
IUPAC Traditional name
3-cyanobenzenesulfonyl chloride
Synonyms
3-Cyanobenzenesulphonyl chloride 98%
3-Cyanobenzene-1-sulfonylchloride
3-cyanobenzene-1-sulfonyl chloride
3-Cyano-benzenesulfonyl chloride
3-Cyanobenzenesulfonyl chloride
3-Cyanobenzenesulfonyl chloride
3-(Chlorosulfonyl)benzonitrile
3-Cyanophenylsulfonyl Chloride
m-Cyanobenzenesulfonyl Chloride
3-氰基苯磺酰氯
CAS Number
56542-67-7
EC Number
000-000-0
MDL Number
MFCD00203480
Beilstein Number
2832925
PubChem SID
160973662
24882930
PubChem CID
2801360

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.775645  LogD (pH = 7.4) 1.775645 
Log P 1.775645  Molar Refractivity 45.9738 cm3
Polarizability 18.266254 Å3 Polar Surface Area 57.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-47°C expand Show data source
47-52°C expand Show data source
47-53°C expand Show data source
49-53 °C(lit.) expand Show data source
Boiling Point
114-116°C/0.2mm expand Show data source
114-116°C/0.3mm expand Show data source
114-116°C/0.2mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Partition Coefficient
1.753 expand Show data source
Storage Warning
Corrosive/Harmful/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
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
3 expand Show data source
II expand Show data source
Risk Statements
22-34 expand Show data source
34-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317 expand Show data source
H314-H318-H302 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-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 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
NCC6H4SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 638358 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - C962280 external link
A benzenesulfonamide derivative as potential kinase inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Xiao, X., et al.: Biotechnol. Bioeng., 71, 44 (2000)
  • • Lawlor, M., et al.: J. Cell Sci., 114, 2903 (2000)
  • • Manning, G., et al.: Science, 298, 1912 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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