Home > Compound List > Compound details
40700-38-7 molecular structure
click picture or here to close

N,N-dimethyl-2-nitro-4-(trifluoromethyl)aniline

ChemBase ID: 8554
Molecular Formular: C9H9F3N2O2
Molecular Mass: 234.1751696
Monoisotopic Mass: 234.0616122
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N(C)C
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1N(C)C)C(F)(F)F
InChI:
InChI=1S/C9H9F3N2O2/c1-13(2)7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5H,1-2H3
InChIKey:
FDGCMYGPTQRTMZ-UHFFFAOYSA-N

Cite this record

CBID:8554 http://www.chembase.cn/molecule-8554.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-2-nitro-4-(trifluoromethyl)aniline
IUPAC Traditional name
N,N-dimethyl-2-nitro-4-(trifluoromethyl)aniline
Synonyms
4-(Dimethylamino)-3-nitrobenzotrifluoride 97%
4-Dimethylamino-3-nitrobenzotrifluoride
CAS Number
40700-38-7
MDL Number
MFCD00236670
PubChem SID
160971861
PubChem CID
2737105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8991153  LogD (pH = 7.4) 2.8991222 
Log P 2.8991222  Molar Refractivity 53.785 cm3
Polarizability 18.369024 Å3 Polar Surface Area 49.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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