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87617-21-8 molecular structure
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4-methyl-1-nitro-2-(trifluoromethyl)benzene

ChemBase ID: 51398
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C)C(F)(F)F)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
InChIKey:
XEQAJBVCRSOQEY-UHFFFAOYSA-N

Cite this record

CBID:51398 http://www.chembase.cn/molecule-51398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1-nitro-2-(trifluoromethyl)benzene
IUPAC Traditional name
4-methyl-1-nitro-2-(trifluoromethyl)benzene
Synonyms
4-Methyl-1-nitro-2-(trifluoromethyl)benzene
CAS Number
87617-21-8
MDL Number
MFCD04972921
PubChem SID
162056161
PubChem CID
13455432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13455432 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 15.34491 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 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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