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130723-13-6 molecular structure
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1-bromo-3-fluoro-5-(trifluoromethyl)benzene

ChemBase ID: 6879
Molecular Formular: C7H3BrF4
Molecular Mass: 242.9963328
Monoisotopic Mass: 241.93542498
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(F)(F)F)Br)F
Canonical SMILES:
Fc1cc(Br)cc(c1)C(F)(F)F
InChI:
InChI=1S/C7H3BrF4/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
InChIKey:
LIGBGEJPUQBLTG-UHFFFAOYSA-N

Cite this record

CBID:6879 http://www.chembase.cn/molecule-6879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-fluoro-5-(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-3-fluoro-5-(trifluoromethyl)benzene
Synonyms
3-Bromo-5-fluorobenzotrifluoride
3-Bromo-5-fluorobenzotrifluoride
3-Bromo-5-fluorobenzotrifluoride 97%
3-Fluoro-5-trifluoromethylbromobenzene
1-Bromo-3-fluoro-5-(trifluoromethyl)benzene
3-Fluoro-5-(trifluoromethyl)bromobenzene
3-溴-5-氟三氟甲苯
CAS Number
130723-13-6
MDL Number
MFCD00042498
PubChem SID
24878956
160970186
PubChem CID
2736323

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 14.645404 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
138-139 °C(lit.) expand Show data source
146°C expand Show data source
146°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.511 expand Show data source
1.511 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.456 expand Show data source
1.4560 expand Show data source
n20/D 1.456(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 expand Show data source
GHS Precautionary statements
P261-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
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(F)CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549029 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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