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657-02-3 molecular structure
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1,2-dichloro-3-nitro-5-(trifluoromethyl)benzene

ChemBase ID: 9009
Molecular Formular: C7H2Cl2F3NO2
Molecular Mass: 259.9974896
Monoisotopic Mass: 258.94146833
SMILES and InChIs

SMILES:
c1(c(cc(cc1Cl)C(F)(F)F)[N+](=O)[O-])Cl
Canonical SMILES:
[O-][N+](=O)c1cc(cc(c1Cl)Cl)C(F)(F)F
InChI:
InChI=1S/C7H2Cl2F3NO2/c8-4-1-3(7(10,11)12)2-5(6(4)9)13(14)15/h1-2H
InChIKey:
FZHCKUHPOZBPHB-UHFFFAOYSA-N

Cite this record

CBID:9009 http://www.chembase.cn/molecule-9009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dichloro-3-nitro-5-(trifluoromethyl)benzene
IUPAC Traditional name
1,2-dichloro-3-nitro-5-(trifluoromethyl)benzene
Synonyms
3,4-Dichloro-5-nitrobenzotrifluoride
2,3-Dichloro-5-(trifluoromethyl)nitrobenzene
CAS Number
657-02-3
MDL Number
MFCD01862035
PubChem SID
160972316
PubChem CID
2774030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.999168  LogD (pH = 7.4) 3.999168 
Log P 3.999168  Molar Refractivity 48.966 cm3
Polarizability 17.731071 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 expand Show data source
IRRITANT, 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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