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871571-25-4 molecular structure
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1-bromo-5-methyl-2-nitro-4-(trifluoromethyl)benzene

ChemBase ID: 797985
Molecular Formular: C8H5BrF3NO2
Molecular Mass: 284.0300096
Monoisotopic Mass: 282.94557507
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)C)C(F)(F)F)[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1cc(c(cc1Br)C)C(F)(F)F
InChI:
InChI=1S/C8H5BrF3NO2/c1-4-2-6(9)7(13(14)15)3-5(4)8(10,11)12/h2-3H,1H3
InChIKey:
ZROWPBUUFFSSLF-UHFFFAOYSA-N

Cite this record

CBID:797985 http://www.chembase.cn/molecule-797985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-5-methyl-2-nitro-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-5-methyl-2-nitro-4-(trifluoromethyl)benzene
Synonyms
1-Bromo-5-methyl-2-nitro-4-trifluoromethyl-benzene
CAS Number
871571-25-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10184 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10184 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0732527  LogD (pH = 7.4) 4.0732527 
Log P 4.0732527  Molar Refractivity 51.0162 cm3
Polarizability 18.548822 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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