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67192-42-1 molecular structure
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2-methyl-1-nitro-4-(trifluoromethyl)benzene

ChemBase ID: 32067
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1c(cc(c(c1)[N+](=O)[O-])C)C(F)(F)F
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1C)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3
InChIKey:
PCCXJSOGGOWRJC-UHFFFAOYSA-N

Cite this record

CBID:32067 http://www.chembase.cn/molecule-32067.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-nitro-4-(trifluoromethyl)benzene
IUPAC Traditional name
2-methyl-1-nitro-4-(trifluoromethyl)benzene
Synonyms
3-Methyl-4-nitrobenzotrifluoride
CAS Number
67192-42-1
MDL Number
MFCD00042323
PubChem SID
160995374
PubChem CID
144223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 144223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3044999  LogD (pH = 7.4) 3.3044999 
Log P 3.3044999  Molar Refractivity 43.3934 cm3
Polarizability 15.345336 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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