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886496-75-9 molecular structure
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1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene

ChemBase ID: 296266
Molecular Formular: C8H5BrClF3
Molecular Mass: 273.4775096
Monoisotopic Mass: 271.9215245
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)C(F)(F)F)CBr
Canonical SMILES:
BrCc1ccc(cc1C(F)(F)F)Cl
InChI:
InChI=1S/C8H5BrClF3/c9-4-5-1-2-6(10)3-7(5)8(11,12)13/h1-3H,4H2
InChIKey:
LFFCKOROEHFKQA-UHFFFAOYSA-N

Cite this record

CBID:296266 http://www.chembase.cn/molecule-296266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene
Synonyms
4-Chloro-2-(trifluoromethyl)benzyl bromide
4-氯-2-三氟甲基溴苄
CAS Number
886496-75-9
MDL Number
MFCD04115840
PubChem SID
180681797
PubChem CID
3492597

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 3492597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.227876  LogD (pH = 7.4) 4.227876 
Log P 4.227876  Molar Refractivity 49.6869 cm3
Polarizability 18.340439 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
1.5200 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 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
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 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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