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1257535-31-1 molecular structure
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4-bromo-2-nitro-6-(trifluoromethoxy)aniline

ChemBase ID: 100187
Molecular Formular: C7H4BrF3N2O3
Molecular Mass: 301.0174696
Monoisotopic Mass: 299.93573866
SMILES and InChIs

SMILES:
Nc1c(cc(cc1OC(F)(F)F)Br)[N+](=O)[O-]
Canonical SMILES:
Brc1cc(OC(F)(F)F)c(c(c1)[N+](=O)[O-])N
InChI:
InChI=1S/C7H4BrF3N2O3/c8-3-1-4(13(14)15)6(12)5(2-3)16-7(9,10)11/h1-2H,12H2
InChIKey:
DKXIIWNBIVXFTO-UHFFFAOYSA-N

Cite this record

CBID:100187 http://www.chembase.cn/molecule-100187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-nitro-6-(trifluoromethoxy)aniline
IUPAC Traditional name
4-bromo-2-nitro-6-(trifluoromethoxy)aniline
Synonyms
2-Amino-5-bromo-3-(trifluoromethoxy)nitrobenzene
2-Amino-5-bromo-3-nitro-alpha,alpha,alpha-trifluoroanisole
4-Bromo-2-nitro-6-(trifluoromethoxy)aniline
CAS Number
1257535-31-1
MDL Number
MFCD16628052
PubChem SID
162086430
PubChem CID
51342058

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC8373 external link Add to cart Please log in.
Data Source Data ID
PubChem 51342058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.369805  H Acceptors
H Donor LogD (pH = 5.5) 3.9341683 
LogD (pH = 7.4) 3.9341679  Log P 3.9341683 
Molar Refractivity 48.7762 cm3 Polarizability 18.869051 Å3
Polar Surface Area 81.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
125-130°C expand Show data source
Storage Warning
Toxic/Harmful/Keep Cold/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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