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400-67-9 molecular structure
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2-chloro-4-nitro-6-(trifluoromethyl)aniline

ChemBase ID: 94569
Molecular Formular: C7H4ClF3N2O2
Molecular Mass: 240.5670696
Monoisotopic Mass: 239.99133972
SMILES and InChIs

SMILES:
FC(c1c(c(cc(c1)[N+](=O)[O-])Cl)N)(F)F
Canonical SMILES:
[O-][N+](=O)c1cc(Cl)c(c(c1)C(F)(F)F)N
InChI:
InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
InChIKey:
MFJODFSUXHFZJR-UHFFFAOYSA-N

Cite this record

CBID:94569 http://www.chembase.cn/molecule-94569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-nitro-6-(trifluoromethyl)aniline
IUPAC Traditional name
2-chloro-4-nitro-6-(trifluoromethyl)aniline
Synonyms
2-Amino-3-chloro-5-nitrobenzotrifluoride 98%
CAS Number
400-67-9
MDL Number
MFCD04972736
PubChem SID
162081223
PubChem CID
13784427

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 13784427 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.375285  H Acceptors
H Donor LogD (pH = 5.5) 2.5661972 
LogD (pH = 7.4) 2.5661972  Log P 2.5661972 
Molar Refractivity 48.8616 cm3 Polarizability 16.844454 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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