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35375-74-7 molecular structure
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5-chloro-2-nitro-4-(trifluoromethyl)aniline

ChemBase ID: 68739
Molecular Formular: C7H4ClF3N2O2
Molecular Mass: 240.5670696
Monoisotopic Mass: 239.99133972
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)Cl)C(F)(F)F)[N+](=O)[O-])N
Canonical SMILES:
[O-][N+](=O)c1cc(c(cc1N)Cl)C(F)(F)F
InChI:
InChI=1S/C7H4ClF3N2O2/c8-4-2-5(12)6(13(14)15)1-3(4)7(9,10)11/h1-2H,12H2
InChIKey:
AAMCWLIPRMIPBN-UHFFFAOYSA-N

Cite this record

CBID:68739 http://www.chembase.cn/molecule-68739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-nitro-4-(trifluoromethyl)aniline
IUPAC Traditional name
5-chloro-2-nitro-4-(trifluoromethyl)aniline
Synonyms
4-Amino-2-chloro-5-nitrobenzotrifluoride 97%
5-chloro-2-nitro-4-(trifluoromethyl)aniline
5-Chloro-2-nitro-4-(trifluoromethyl)benzenamine
CAS Number
35375-74-7
MDL Number
MFCD01312277
PubChem SID
162034469
PubChem CID
2773813

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.912967  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 16.854479 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
112-114°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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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