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468075-00-5 molecular structure
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2-bromo-1-chloro-4-(trifluoromethoxy)benzene

ChemBase ID: 18425
Molecular Formular: C7H3BrClF3O
Molecular Mass: 275.4503296
Monoisotopic Mass: 273.90078906
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC(F)(F)F)Br)Cl
Canonical SMILES:
Clc1ccc(cc1Br)OC(F)(F)F
InChI:
InChI=1S/C7H3BrClF3O/c8-5-3-4(1-2-6(5)9)13-7(10,11)12/h1-3H
InChIKey:
LTBFNTUNLKPFPI-UHFFFAOYSA-N

Cite this record

CBID:18425 http://www.chembase.cn/molecule-18425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-chloro-4-(trifluoromethoxy)benzene
IUPAC Traditional name
2-bromo-1-chloro-4-(trifluoromethoxy)benzene
Synonyms
1-Bromo-2-chloro-5-(trifluoromethoxy)benzene
2-Bromo-1-chloro-4-trifluoromethoxybenzene
2-Bromo-1-chloro-4-(trifluoromethoxy)benzene
CAS Number
468075-00-5
MDL Number
MFCD06797751
PubChem SID
160981732
PubChem CID
2761405

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.777155  LogD (pH = 7.4) 4.777155 
Log P 4.777155  Molar Refractivity 41.5559 cm3
Polarizability 17.504286 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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