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25889-37-6 molecular structure
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4-methoxy-2-nitro-1-(trifluoromethyl)benzene

ChemBase ID: 69251
Molecular Formular: C8H6F3NO3
Molecular Mass: 221.1333496
Monoisotopic Mass: 221.02997772
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)[N+](=O)[O-])C(F)(F)F
Canonical SMILES:
COc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
InChI:
InChI=1S/C8H6F3NO3/c1-15-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
InChIKey:
KCOIUQMLFCNNAP-UHFFFAOYSA-N

Cite this record

CBID:69251 http://www.chembase.cn/molecule-69251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2-nitro-1-(trifluoromethyl)benzene
IUPAC Traditional name
4-methoxy-2-nitro-1-(trifluoromethyl)benzene
Synonyms
4-Methoxy-2-nitro-1-(trifluoromethyl)benzene
CAS Number
25889-37-6
MDL Number
MFCD11848539
PubChem SID
162034978
PubChem CID
23235173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23235173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.633407  LogD (pH = 7.4) 2.633407 
Log P 2.633407  Molar Refractivity 44.8154 cm3
Polarizability 16.19955 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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