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616-83-1 molecular structure
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4-methyl-3-nitrobenzene-1-sulfonyl chloride

ChemBase ID: 11726
Molecular Formular: C7H6ClNO4S
Molecular Mass: 235.64484
Monoisotopic Mass: 234.97060636
SMILES and InChIs

SMILES:
c1(c(cc(cc1)S(=O)(=O)Cl)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1C)S(=O)(=O)Cl
InChI:
InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3
InChIKey:
OQFYBGANSUNUAO-UHFFFAOYSA-N

Cite this record

CBID:11726 http://www.chembase.cn/molecule-11726.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3-nitrobenzene-1-sulfonyl chloride
IUPAC Traditional name
4-methyl-3-nitrobenzenesulfonyl chloride
Synonyms
2-Nitrotoluene-4-sulfonyl chloride
4-Methyl-3-nitrobenzenesulfonyl chloride
4-Methyl-3-nitrobenzenesulfonyl Chloride
3-Nitro-p-toluenesulfonyl chloride
4-Methyl-3-nitrobenzene-1-sulfonyl chloride
4-Methyl-3-nitrobenzene-1-sulphonyl chloride
4-甲基-3-硝基苯磺酰氯
CAS Number
616-83-1
MDL Number
MFCD00129811
Beilstein Number
2696481
PubChem SID
24882520
160975033
PubChem CID
560638

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3729544  LogD (pH = 7.4) 2.3729544 
Log P 2.3729544  Molar Refractivity 51.6139 cm3
Polarizability 20.193888 Å3 Polar Surface Area 77.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30-34 °C(lit.) expand Show data source
33-36°C expand Show data source
33-36°C expand Show data source
Boiling Point
142°C/0.8mm expand Show data source
152-154°C/1mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) 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
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
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
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
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 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6ClNO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632864 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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