Home > Compound List > Compound details
3320-87-4 molecular structure
click picture or here to close

1-isocyanato-3-nitrobenzene

ChemBase ID: 35544
Molecular Formular: C7H4N2O3
Molecular Mass: 164.11826
Monoisotopic Mass: 164.022192
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(N=C=O)ccc1)[O-]
Canonical SMILES:
O=C=Nc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
InChIKey:
GFFGYTMCNVMFAJ-UHFFFAOYSA-N

Cite this record

CBID:35544 http://www.chembase.cn/molecule-35544.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-3-nitrobenzene
IUPAC Traditional name
benzene, 1-isocyanato-3-nitro-
Synonyms
3-Nitrophenyl isocyanate
3-nitrophenyl isocyanate
1-Isocyanato-3-nitrobenzene
3-硝基苯基异氰酸酯
CAS Number
3320-87-4
EC Number
222-025-8
MDL Number
MFCD00007220
PubChem SID
160998851
24856326
PubChem CID
76835

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 14.605839 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
15 - 17°C expand Show data source
51-52 °C(lit.) expand Show data source
51-53°C expand Show data source
Boiling Point
130-131 °C/11 mmHg(lit.) expand Show data source
130-131°C/11mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
-0.342 expand Show data source
Storage Warning
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38-42 expand Show data source
22-36/37/38-42/43 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
H331-H302-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
O2NC6H4NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 269417 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle