Home > Compound List > Compound details
112333-14-9 molecular structure
click picture or here to close

N-(2H3)methyl-2-nitroaniline

ChemBase ID: 174039
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
c1cccc(c1[N+](=O)[O-])NC
Canonical SMILES:
CNc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3
InChIKey:
KFBOUJZFFJDYTA-UHFFFAOYSA-N

Cite this record

CBID:174039 http://www.chembase.cn/molecule-174039.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H3)methyl-2-nitroaniline
IUPAC Traditional name
N-(2H3)methyl-2-nitroaniline
Synonyms
N-(Methyl-d3)-2-nitro-benzenamine
o-Nitro-N-methylaniline-d3
o-(Methylamino)nitrobenzene-d3
N-Methyl-o-nitroaniline-d3
NSC 86672-d3
N-Methyl-2-nitroaniline-d3
CAS Number
112333-14-9
PubChem SID
164229949
PubChem CID
45039854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M323557 external link Add to cart
PubChem 45039854 external link
Data Source Data ID Price
TRC
M323557 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.852331  H Acceptors
H Donor LogD (pH = 5.5) 2.036008 
LogD (pH = 7.4) 2.0360081  Log P 2.0360081 
Molar Refractivity 43.5765 cm3 Polarizability 15.19359 Å3
Polar Surface Area 57.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Redish Powder expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download 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