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4083-64-1 molecular structure
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4-methylbenzene-1-sulfonyl isocyanate

ChemBase ID: 85792
Molecular Formular: C8H7NO3S
Molecular Mass: 197.21108
Monoisotopic Mass: 197.01466409
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)N=C=O
Canonical SMILES:
O=C=NS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
InChIKey:
VLJQDHDVZJXNQL-UHFFFAOYSA-N

Cite this record

CBID:85792 http://www.chembase.cn/molecule-85792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonyl isocyanate
IUPAC Traditional name
4-methylbenzenesulfonyl isocyanate
Synonyms
4-methylbenzenesulfonyl isocyanate
4-methylbenzene-1-sulphonyl isocyanate
Tosyl isocyanate
p-TOLUENESULFONYL ISOCYANATE
p-Toluenesulfonyl isocyanate
4-甲苯磺酰异氰酸酯
对甲苯磺酰异氰酸酯
CAS Number
4083-64-1
EC Number
223-810-8
MDL Number
MFCD00002030
Beilstein Number
391287
PubChem SID
24851374
24889278
162072908
PubChem CID
77703

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3931957  LogD (pH = 7.4) 1.3931957 
Log P 1.3931957  Molar Refractivity 46.5986 cm3
Polarizability 18.628614 Å3 Polar Surface Area 63.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
5°C expand Show data source
Boiling Point
144 °C/10 mmHg(lit.) expand Show data source
144°C @ 10mm expand Show data source
144°C/10mm expand Show data source
275-278 °C(lit.) expand Show data source
Flash Point
145 °C expand Show data source
145°C(293°F) expand Show data source
293 °F expand Show data source
Density
1.29 g/ml expand Show data source
1.291 g/mL at 25 °C(lit.) expand Show data source
1.295 expand Show data source
Refractive Index
1.5350 expand Show data source
n20/D 1.534(lit.) expand Show data source
n20/D 1.535 expand Show data source
Vapor Pressure
1 mmHg ( 100 °C) expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
DB9032000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2206 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
14-36/37/38-42 expand Show data source
R:12-36/37/38-42 expand Show data source
Safety Statements
26-28-30 expand Show data source
S:26-28-30 expand Show data source
EU Classification
T1 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
155 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H334-H335 expand Show data source
H334-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Purity
≥95% (HPLC) expand Show data source
95% expand Show data source
96% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3C6H4SO2NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222708 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156938 external link
1 ml = approx. 1.29 g
Sigma Aldrich - 189278 external link
Packaging
25, 100, 500 g in Sure/Seal™
Application
Reagent used to prepare acetylated syn-1,2-diols,1 oxazolidin-2-ones,2 2,3-diamino acids,3 and N-tosylcarbonamides.4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Highly reactive isocyanate. For a brief feature on uses of the reagent in synthesis, see: Synlett, 2644 (2004).
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PATENTS

PATENTS

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INTERNET

INTERNET

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