Home > Compound List > Compound details
25186-43-0 molecular structure
click picture or here to close

4-nitro-N-(propan-2-yl)aniline

ChemBase ID: 298137
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
CC(C)Nc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CC(Nc1ccc(cc1)[N+](=O)[O-])C
InChI:
InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3
InChIKey:
VTSUWHFLMJLYKN-UHFFFAOYSA-N

Cite this record

CBID:298137 http://www.chembase.cn/molecule-298137.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro-N-(propan-2-yl)aniline
IUPAC Traditional name
N-isopropyl-4-nitroaniline
Synonyms
N-Isopropyl-4-nitroaniline
N-异丙基-4-硝基苯胺
CAS Number
25186-43-0
EC Number
246-721-6
MDL Number
MFCD00128997
PubChem SID
180683668
PubChem CID
32833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52375 external link Add to cart Please log in.
Data Source Data ID
PubChem 32833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.148272  H Acceptors
H Donor LogD (pH = 5.5) 2.1593854 
LogD (pH = 7.4) 2.159391  Log P 2.1593912 
Molar Refractivity 51.7397 cm3 Polarizability 18.857111 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

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