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886501-15-1 molecular structure
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1-(bromomethyl)-3-chloro-2,4-difluorobenzene

ChemBase ID: 296234
Molecular Formular: C7H4BrClF2
Molecular Mass: 241.4604664
Monoisotopic Mass: 239.91529625
SMILES and InChIs

SMILES:
c1cc(c(c(c1CBr)F)Cl)F
Canonical SMILES:
BrCc1ccc(c(c1F)Cl)F
InChI:
InChI=1S/C7H4BrClF2/c8-3-4-1-2-5(10)6(9)7(4)11/h1-2H,3H2
InChIKey:
FCYPGMBZSOLBNP-UHFFFAOYSA-N

Cite this record

CBID:296234 http://www.chembase.cn/molecule-296234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-chloro-2,4-difluorobenzene
IUPAC Traditional name
1-(bromomethyl)-3-chloro-2,4-difluorobenzene
Synonyms
3-Chloro-2,4-difluorobenzyl bromide
3-氯-2,4-二氟苄基溴
CAS Number
886501-15-1
MDL Number
MFCD04116003
PubChem SID
180681765
PubChem CID
3864781

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 3864781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6354318  LogD (pH = 7.4) 3.6354318 
Log P 3.6354318  Molar Refractivity 44.146 cm3
Polarizability 16.602203 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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