Home > Compound List > Compound details
13471-68-6 molecular structure
click picture or here to close

2-isocyanato-1-methyl-4-nitrobenzene

ChemBase ID: 149444
Molecular Formular: C8H6N2O3
Molecular Mass: 178.14484
Monoisotopic Mass: 178.03784206
SMILES and InChIs

SMILES:
Cc1ccc(cc1N=C=O)[N+](=O)[O-]
Canonical SMILES:
O=C=Nc1cc(ccc1C)[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O3/c1-6-2-3-7(10(12)13)4-8(6)9-5-11/h2-4H,1H3
InChIKey:
PQFOUIMVTGBFRN-UHFFFAOYSA-N

Cite this record

CBID:149444 http://www.chembase.cn/molecule-149444.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-isocyanato-1-methyl-4-nitrobenzene
IUPAC Traditional name
2-isocyanato-1-methyl-4-nitrobenzene
Synonyms
2-Methyl-5-nitrophenyl isocyanate
2-甲基-5-异氰酸硝基苯
2-甲基-5-硝基苯基 异氰酸酯
CAS Number
13471-68-6
EC Number
000-000-0
MDL Number
MFCD00014718
Beilstein Number
3272007
PubChem SID
162243609
24871495
PubChem CID
292609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 292609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.336207  LogD (pH = 7.4) 2.3362072 
Log P 2.3362072  Molar Refractivity 46.4917 cm3
Polarizability 16.352964 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
49-52 °C(lit.) expand Show data source
49-52°C 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
Storage Warning
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
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
20/21/22-36/37/38 expand Show data source
20/21/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 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
H331-H302-H312-H315-H319-H335-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H3(NO2)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478342 external link
Packaging
5 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