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327-52-6 molecular structure
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1-bromo-2,4,5-trifluorobenzene

ChemBase ID: 6532
Molecular Formular: C6H2BrF3
Molecular Mass: 210.9792896
Monoisotopic Mass: 209.92919672
SMILES and InChIs

SMILES:
Brc1c(cc(c(c1)F)F)F
Canonical SMILES:
Fc1cc(Br)c(cc1F)F
InChI:
InChI=1S/C6H2BrF3/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
InChIKey:
DVTULTINXNWGJY-UHFFFAOYSA-N

Cite this record

CBID:6532 http://www.chembase.cn/molecule-6532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,4,5-trifluorobenzene
IUPAC Traditional name
1-bromo-2,4,5-trifluorobenzene
Synonyms
2,4,5-Trifluorobromobenzene
1-Bromo-2,4,5-trifluorobenzene
1-Bromo-2,4,5-trifluorobenzene
1-Bromo-2,4,5-trifluorobenzene 99%
2,4,5-Trifluorobromobenzene
1-溴-2,4,5-三氟苯
CAS Number
327-52-6
EC Number
206-318-8
MDL Number
MFCD00000306
Beilstein Number
1636588
PubChem SID
24854904
160969839
PubChem CID
67597

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1701043  LogD (pH = 7.4) 3.1701043 
Log P 3.1701043  Molar Refractivity 34.33 cm3
Polarizability 12.848011 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)
Melting Point
-19 °C(lit.) expand Show data source
-19°C expand Show data source
-19°C expand Show data source
Boiling Point
143-144°C expand Show data source
144 °C(lit.) expand Show data source
144°C expand Show data source
Flash Point
132.8 °F expand Show data source
55°C expand Show data source
55°C(131°F) expand Show data source
56 °C expand Show data source
Density
1.802 expand Show data source
1.802 g/mL at 25 °C(lit.) expand Show data source
1.806 expand Show data source
Refractive Index
1.486 expand Show data source
1.4860 expand Show data source
n20/D 1.485(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
BrC6H2F3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC1580 external link
For a study of lithiation under various conditions see: J. Chem. Soc, Perkin., 1,2729 (1995)
Sigma Aldrich - 247979 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lithiation with LDA occurs selectively at the 3-position, and has been exploited in the synthesis of 8-(trifluoromethyl)-substituted quinolines as antibacterial agents: J. Med. Chem., 35, 361 (1992). For a study of lithiation under various conditions, see: J. Chem. Soc., Perkin 1, 2729 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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