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89976-12-5 molecular structure
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1-methyl-4-nitro-2-(trifluoromethyl)benzene

ChemBase ID: 7626
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

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

Cite this record

CBID:7626 http://www.chembase.cn/molecule-7626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-nitro-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-methyl-4-nitro-2-(trifluoromethyl)benzene
Synonyms
4-Nitro-2-(trifluoromethyl)toluene
4-Methyl-3-(trifluoromethyl)nitrobenzene
1-methyl-4-nitro-2-(trifluoromethyl)benzene
2-Methyl-5-nitrobenzotrifluoride
CAS Number
89976-12-5
MDL Number
MFCD01631684
PubChem SID
160970933
PubChem CID
2775447

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 15.344557 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.267 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Toxic/Harmful 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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