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327-75-3 molecular structure
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1-bromo-2,4-bis(trifluoromethyl)benzene

ChemBase ID: 9537
Molecular Formular: C8H3BrF6
Molecular Mass: 293.0038392
Monoisotopic Mass: 291.93223142
SMILES and InChIs

SMILES:
c1(Br)c(C(F)(F)F)cc(C(F)(F)F)cc1
Canonical SMILES:
Brc1ccc(cc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
InChIKey:
QDEJWLIKRLJYEK-UHFFFAOYSA-N

Cite this record

CBID:9537 http://www.chembase.cn/molecule-9537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,4-bis(trifluoromethyl)benzene
IUPAC Traditional name
1-bromo-2,4-bis(trifluoromethyl)benzene
Synonyms
2,4-Bis(trifluoromethyl)bromobenzene
1,3-Bis(trifluoromethyl)-4-bromobenzene
2,4-Bis(trifluoromethyl)bromobenzene 98%
2,4-Ditrifluoromethylbromobenzene
1-Bromo-2,4-bis(trifluoromethyl)benzene
2,4-Bis(trifluoromethyl)bromobenzene
1-Bromo-2,4-bis(trifluoromethyl)benzene
4-Bromo-1,3-bis(trifluoromethyl)benzene
2,4-Bis(trifluoromethyl)bromobenzene
4-溴-1,3-双(三氟甲基)苯
2,4-双(三氟甲基)溴苯
CAS Number
327-75-3
EC Number
000-000-0
MDL Number
MFCD00074904
Beilstein Number
6208648
PubChem SID
24859850
160972844
PubChem CID
136164

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4976954  LogD (pH = 7.4) 4.4976954 
Log P 4.4976954  Molar Refractivity 45.6282 cm3
Polarizability 16.477602 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
158 °C/740 mmHg(lit.) expand Show data source
158°C/740mm expand Show data source
163°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
156.2 °F expand Show data source
69 °C expand Show data source
Density
1.738 expand Show data source
1.738 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.437 expand Show data source
1.4370 expand Show data source
n20/D 1.437(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
97% expand Show data source
98% expand Show data source
Linear Formula
(CF3)2C6H3Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 330388 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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