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1960-52-7 molecular structure
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2-methyl-4-nitro-1-(trifluoromethyl)benzene

ChemBase ID: 29933
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
C(c1c(cc(cc1)[N+](=O)[O-])C)(F)(F)F
Canonical SMILES:
Cc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C8H6F3NO2/c1-5-4-6(12(13)14)2-3-7(5)8(9,10)11/h2-4H,1H3
InChIKey:
NWCDDUFGSQYJRM-UHFFFAOYSA-N

Cite this record

CBID:29933 http://www.chembase.cn/molecule-29933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-nitro-1-(trifluoromethyl)benzene
IUPAC Traditional name
2-methyl-4-nitro-1-(trifluoromethyl)benzene
Synonyms
2-Methyl-4-nitrobenzotrifluoride
CAS Number
1960-52-7
MDL Number
MFCD11226539
PubChem SID
160993240
PubChem CID
10655830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 10655830 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 44.3976 cm3
Polarizability 15.344567 Å3 Polar Surface Area 45.82 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
Purity
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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