Home > Compound List > Compound details
95668-20-5 molecular structure
click picture or here to close

4-bromo-2-nitro-1-(trifluoromethoxy)benzene

ChemBase ID: 94281
Molecular Formular: C7H3BrF3NO3
Molecular Mass: 286.0028296
Monoisotopic Mass: 284.92483962
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)Br)OC(F)(F)F)[O-]
Canonical SMILES:
Brc1ccc(c(c1)[N+](=O)[O-])OC(F)(F)F
InChI:
InChI=1S/C7H3BrF3NO3/c8-4-1-2-6(15-7(9,10)11)5(3-4)12(13)14/h1-3H
InChIKey:
OIGUXYDXDJIDCY-UHFFFAOYSA-N

Cite this record

CBID:94281 http://www.chembase.cn/molecule-94281.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-nitro-1-(trifluoromethoxy)benzene
IUPAC Traditional name
4-bromo-2-nitro-1-(trifluoromethoxy)benzene
Synonyms
5-bromo-2-trifluoromethoxynitrobenzene
3-Nitro-4-(trifluoromethoxy)bromobenzene
5-Bromo-2-(trifluoromethoxy)nitrobenzene
CAS Number
95668-20-5
MDL Number
MFCD04039243
PubChem SID
162080936
PubChem CID
2779370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1130943  LogD (pH = 7.4) 4.1130943 
Log P 4.1130943  Molar Refractivity 44.0758 cm3
Polarizability 17.692944 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant 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