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3320-86-3 molecular structure
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1-isocyanato-2-nitrobenzene

ChemBase ID: 35893
Molecular Formular: C7H4N2O3
Molecular Mass: 164.11826
Monoisotopic Mass: 164.022192
SMILES and InChIs

SMILES:
[N+](=O)(c1c(N=C=O)cccc1)[O-]
Canonical SMILES:
O=C=Nc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H
InChIKey:
JRVZITODZAQRQM-UHFFFAOYSA-N

Cite this record

CBID:35893 http://www.chembase.cn/molecule-35893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-2-nitrobenzene
IUPAC Traditional name
benzene, 1-isocyanato-2-nitro-
Synonyms
2-Nitrophenyl isocyanate
2-Nitrophenyl isocyanate
o-NITROPHENYL ISOCYANATE
1-Isocyanato-2-nitrobenzene
2-硝基苯基异氰酸酯
CAS Number
3320-86-3
EC Number
222-024-2
MDL Number
MFCD00007092
PubChem SID
160999200
24856325
PubChem CID
76834

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8227856  LogD (pH = 7.4) 1.8227856 
Log P 1.8227856  Molar Refractivity 41.4505 cm3
Polarizability 14.609771 Å3 Polar Surface Area 72.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-41 °C(lit.) expand Show data source
Boiling Point
135-137 °C/17 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
20/21/22-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false 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
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222981 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 269409 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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