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69360-26-5 molecular structure
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2-cyanobenzene-1-sulfonyl chloride

ChemBase ID: 10354
Molecular Formular: C7H4ClNO2S
Molecular Mass: 201.63016
Monoisotopic Mass: 200.96512705
SMILES and InChIs

SMILES:
c1cccc(c1S(=O)(=O)Cl)C#N
Canonical SMILES:
N#Cc1ccccc1S(=O)(=O)Cl
InChI:
InChI=1S/C7H4ClNO2S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-4H
InChIKey:
NQAYCMBZPAARNO-UHFFFAOYSA-N

Cite this record

CBID:10354 http://www.chembase.cn/molecule-10354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyanobenzene-1-sulfonyl chloride
IUPAC Traditional name
2-cyanobenzenesulfonyl chloride
Synonyms
2-Cyanobenzenesulfonyl chloride
2-Cyanobenzenesulfonyl chloride
2-Cyanobenzenesulphonyl chloride
2-cyanobenzene-1-sulfonyl chloride
2-氰基苯磺酰氯
CAS Number
69360-26-5
EC Number
000-000-0
MDL Number
MFCD00052341
Beilstein Number
2721588
PubChem SID
160973661
24879525
PubChem CID
522347

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 18.270077 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
64 - 66°C expand Show data source
65-69 °C(lit.) expand Show data source
65-69°C expand Show data source
66-68°C expand Show data source
Hydrophobicity(logP)
-0.397 expand Show data source
Storage Warning
Corrosive 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
1759 expand Show data source
UN3261 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
III expand Show data source
Risk Statements
22-34 expand Show data source
34 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 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 1759 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
NCC6H4SO2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556157 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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