Home > Compound List > Compound details
57910-98-2 molecular structure
click picture or here to close

1-isocyanato-4-methyl-2-nitrobenzene

ChemBase ID: 149208
Molecular Formular: C8H6N2O3
Molecular Mass: 178.14484
Monoisotopic Mass: 178.03784206
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)[N+](=O)[O-])N=C=O
Canonical SMILES:
O=C=Nc1ccc(cc1[N+](=O)[O-])C
InChI:
InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
InChIKey:
RTXDHIPQKZLDJD-UHFFFAOYSA-N

Cite this record

CBID:149208 http://www.chembase.cn/molecule-149208.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isocyanato-4-methyl-2-nitrobenzene
IUPAC Traditional name
1-isocyanato-4-methyl-2-nitrobenzene
Synonyms
4-Methyl-2-nitrophenyl isocyanate
4-甲基-2-异氰酸硝基苯
CAS Number
57910-98-2
MDL Number
MFCD00014705
PubChem SID
162243376
24871493
PubChem CID
555695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
478334 external link Add to cart Please log in.
Data Source Data ID
PubChem 555695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3362072  LogD (pH = 7.4) 2.3362072 
Log P 2.3362072  Molar Refractivity 47.4959 cm3
Polarizability 16.355637 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
57-61 °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
22-26-36 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
95% expand Show data source
Linear Formula
CH3C6H3(NO2)NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 478334 external link
Packaging
1, 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