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104540-42-3 molecular structure
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2-bromo-1-fluoro-3-(trifluoromethyl)benzene

ChemBase ID: 6875
Molecular Formular: C7H3BrF4
Molecular Mass: 242.9963328
Monoisotopic Mass: 241.93542498
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(F)(F)F)Br)F
Canonical SMILES:
Fc1cccc(c1Br)C(F)(F)F
InChI:
InChI=1S/C7H3BrF4/c8-6-4(7(10,11)12)2-1-3-5(6)9/h1-3H
InChIKey:
UERAGXKMOXUWPC-UHFFFAOYSA-N

Cite this record

CBID:6875 http://www.chembase.cn/molecule-6875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-fluoro-3-(trifluoromethyl)benzene
IUPAC Traditional name
2-bromo-1-fluoro-3-(trifluoromethyl)benzene
Synonyms
2-Bromo-3-fluorobenzotrifluoride
2-Bromo-3-fluorobenzotrifluoride
2-Bromo-3-fluorobenzotrifluoride 98%
2-Bromo-1-fluoro-3-(trifluoromethyl)benzene
2-Fluoro-6-(trifluoromethyl)bromobenzene
2-溴-3-氟三氟甲苯
CAS Number
104540-42-3
MDL Number
MFCD00061243
PubChem SID
160970182
24878745
PubChem CID
517847

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.762549  LogD (pH = 7.4) 3.762549 
Log P 3.762549  Molar Refractivity 39.8709 cm3
Polarizability 14.652378 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
167-168 °C(lit.) expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Density
1.741 expand Show data source
1.741 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4685 expand Show data source
n20/D 1.47(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H3(Br)F expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546984 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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