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261763-09-1 molecular structure
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1-(bromomethyl)-3-chloro-2-fluoro-5-(trifluoromethyl)benzene

ChemBase ID: 7139
Molecular Formular: C8H4BrClF4
Molecular Mass: 291.4679728
Monoisotopic Mass: 289.91210269
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)CBr)F)Cl)C(F)(F)F
Canonical SMILES:
BrCc1cc(cc(c1F)Cl)C(F)(F)F
InChI:
InChI=1S/C8H4BrClF4/c9-3-4-1-5(8(12,13)14)2-6(10)7(4)11/h1-2H,3H2
InChIKey:
SPNVJHWULHTZHG-UHFFFAOYSA-N

Cite this record

CBID:7139 http://www.chembase.cn/molecule-7139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-chloro-2-fluoro-5-(trifluoromethyl)benzene
IUPAC Traditional name
1-(bromomethyl)-3-chloro-2-fluoro-5-(trifluoromethyl)benzene
Synonyms
3-Chloro-2-fluoro-5-(trifluoromethyl)-benzyl bromide
3-Chloro-2-fluoro-5-(trifluoromethyl)benzyl bromide
3-Chloro-2-fluoro-5-(trifluoromethyl)benzyl bromide
3-氯-2-氟-5-(三氟甲基)苄基溴
CAS Number
261763-09-1
EC Number
None
MDL Number
MFCD01631513
PubChem SID
160970446
PubChem CID
2773764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3705783  LogD (pH = 7.4) 4.3705783 
Log P 4.3705783  Molar Refractivity 49.9033 cm3
Polarizability 18.337229 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive/Irritant expand Show data source
IRRITANT-HARMFUL, 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
III 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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