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239087-09-3 molecular structure
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1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene

ChemBase ID: 7567
Molecular Formular: C8H5BrF4
Molecular Mass: 257.0229128
Monoisotopic Mass: 255.95107504
SMILES and InChIs

SMILES:
c1(cc(cc(c1)CBr)F)C(F)(F)F
Canonical SMILES:
BrCc1cc(F)cc(c1)C(F)(F)F
InChI:
InChI=1S/C8H5BrF4/c9-4-5-1-6(8(11,12)13)3-7(10)2-5/h1-3H,4H2
InChIKey:
LCVWAXYGYMZJER-UHFFFAOYSA-N

Cite this record

CBID:7567 http://www.chembase.cn/molecule-7567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
IUPAC Traditional name
1-(bromomethyl)-3-fluoro-5-(trifluoromethyl)benzene
Synonyms
3-Fluoro-5-(trifluoromethyl)benzyl bromide
3-Fluoro-5-(trifluoromethyl)benzyl bromide 98%
alpha-Bromo-3-fluoro-5-(trifluoromethyl)toluene
3-Fluoro-5-(trifluoromethyl)benzyl bromide
3-氟-5-(三氟甲基)苯甲酰溴
CAS Number
239087-09-3
EC Number
000-000-0
MDL Number
MFCD00061175
PubChem SID
160970874
PubChem CID
2737575

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7665336  LogD (pH = 7.4) 3.7665336 
Log P 3.7665336  Molar Refractivity 45.0985 cm3
Polarizability 16.29419 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
43°C/1mm expand Show data source
43°C/1mm expand Show data source
Refractive Index
1.476 expand Show data source
1.4760 expand Show data source
Storage Warning
Corrosive/Lachrymatory expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN1760 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source
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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