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875238-74-7 molecular structure
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2-bromo-4-nitro-1-(trifluoromethyl)benzene

ChemBase ID: 180358
Molecular Formular: C7H3BrF3NO2
Molecular Mass: 270.0034296
Monoisotopic Mass: 268.929925
SMILES and InChIs

SMILES:
C(c1c(cc(cc1)[N+](=O)[O-])Br)(F)(F)F
Canonical SMILES:
Brc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H3BrF3NO2/c8-6-3-4(12(13)14)1-2-5(6)7(9,10)11/h1-3H
InChIKey:
WPUMBZRKLJGMIJ-UHFFFAOYSA-N

Cite this record

CBID:180358 http://www.chembase.cn/molecule-180358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-nitro-1-(trifluoromethyl)benzene
IUPAC Traditional name
2-bromo-4-nitro-1-(trifluoromethyl)benzene
Synonyms
2-Bromo-4-nitrobenzotrifluoride
CAS Number
875238-74-7
PubChem SID
164236268
PubChem CID
66545383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB54037 external link Add to cart Please log in.
Data Source Data ID
PubChem 66545383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5598311  LogD (pH = 7.4) 3.5598311 
Log P 3.5598311  Molar Refractivity 46.9792 cm3
Polarizability 16.867653 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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