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28162-63-2 molecular structure
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4-chloro-1-isocyanato-2-nitrobenzene

ChemBase ID: 138445
Molecular Formular: C7H3ClN2O3
Molecular Mass: 198.56332
Monoisotopic Mass: 197.98321965
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)[N+](=O)[O-])N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1[N+](=O)[O-])Cl
InChI:
InChI=1S/C7H3ClN2O3/c8-5-1-2-6(9-4-11)7(3-5)10(12)13/h1-3H
InChIKey:
YGIAUMJEBFXUDO-UHFFFAOYSA-N

Cite this record

CBID:138445 http://www.chembase.cn/molecule-138445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-isocyanato-2-nitrobenzene
IUPAC Traditional name
4-chloro-1-isocyanato-2-nitrobenzene
Synonyms
4-Chloro-2-nitrophenyl isocyanate
4-氯-2-异氰酸硝基苯
CAS Number
28162-63-2
MDL Number
MFCD00014700
PubChem SID
162232701
24871486
PubChem CID
4247257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
478288 external link Add to cart Please log in.
Data Source Data ID
PubChem 4247257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4268303  LogD (pH = 7.4) 2.4268303 
Log P 2.4268303  Molar Refractivity 47.2595 cm3
Polarizability 16.58357 Å3 Polar Surface Area 75.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-68 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H3(NO2)NCO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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