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167415-22-7 molecular structure
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4-chloro-2-nitro-5-(trifluoromethyl)aniline

ChemBase ID: 43522
Molecular Formular: C7H4ClF3N2O2
Molecular Mass: 240.5670696
Monoisotopic Mass: 239.99133972
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)N)[N+](=O)[O-])Cl)C(F)(F)F
Canonical SMILES:
Clc1cc([N+](=O)[O-])c(cc1C(F)(F)F)N
InChI:
InChI=1S/C7H4ClF3N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
InChIKey:
HLEWKRQSGSZHGO-UHFFFAOYSA-N

Cite this record

CBID:43522 http://www.chembase.cn/molecule-43522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-nitro-5-(trifluoromethyl)aniline
IUPAC Traditional name
4-chloro-2-nitro-5-(trifluoromethyl)aniline
Synonyms
5-Amino-2-chloro-4-nitrobenzotrifluoride
4-Chloro-2-nitro-5-(trifluoromethyl)aniline
4-Chloro-2-nitro-5-(trifluoromethyl)aniline
2-Amino-5-chloro-4-(trifluoromethyl)nitrobenzene
5-Amino-2-chloro-4-nitrobenzotrifluoride 97%
2-Nitro-4-chloro-5-(trifluoroMethyl)aniline
CAS Number
167415-22-7
MDL Number
MFCD03094264
PubChem SID
162048285
PubChem CID
2737645

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.973292  H Acceptors
H Donor LogD (pH = 5.5) 3.2161973 
LogD (pH = 7.4) 3.2161973  Log P 3.2161973 
Molar Refractivity 47.8574 cm3 Polarizability 16.844147 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123 - 125 °C expand Show data source
123-125°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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