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226717-83-5 molecular structure
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1-(bromomethyl)-2,3,5-trifluorobenzene

ChemBase ID: 8180
Molecular Formular: C7H4BrF3
Molecular Mass: 225.0058696
Monoisotopic Mass: 223.94484679
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)CBr)F)F)F
Canonical SMILES:
BrCc1cc(F)cc(c1F)F
InChI:
InChI=1S/C7H4BrF3/c8-3-4-1-5(9)2-6(10)7(4)11/h1-2H,3H2
InChIKey:
QPMAEHBAXJSICW-UHFFFAOYSA-N

Cite this record

CBID:8180 http://www.chembase.cn/molecule-8180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2,3,5-trifluorobenzene
IUPAC Traditional name
1-(bromomethyl)-2,3,5-trifluorobenzene
Synonyms
2,3,5-Trifluorobenzyl bromide 97%
alpha-Bromo-2,3,5-trifluorotoluene
2,3,5-Trifluorobenzyl bromide
2,3,5-Trifluorobenzyl bromide
2,3,5-三氟苯甲基溴
CAS Number
226717-83-5
MDL Number
MFCD00083543
Beilstein Number
8311831
PubChem SID
160971487
PubChem CID
2777052

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.174089  LogD (pH = 7.4) 3.174089 
Log P 3.174089  Molar Refractivity 39.5576 cm3
Polarizability 14.496714 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)
Refractive Index
1.505 expand Show data source
1.5050 expand Show data source
Storage Warning
Corrosive/Lachrymatory expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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