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2250-36-4 molecular structure
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1-(bromodifluoromethyl)-4-(difluoromethyl)benzene

ChemBase ID: 11843
Molecular Formular: C8H5BrF4
Molecular Mass: 257.0229128
Monoisotopic Mass: 255.95107504
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(F)(F)Br)C(F)F
Canonical SMILES:
FC(c1ccc(cc1)C(Br)(F)F)F
InChI:
InChI=1S/C8H5BrF4/c9-8(12,13)6-3-1-5(2-4-6)7(10)11/h1-4,7H
InChIKey:
UMPAJVIZHYIUJM-UHFFFAOYSA-N

Cite this record

CBID:11843 http://www.chembase.cn/molecule-11843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromodifluoromethyl)-4-(difluoromethyl)benzene
IUPAC Traditional name
1-(bromodifluoromethyl)-4-(difluoromethyl)benzene
Synonyms
4-(Bromodifluoromethyl)-1-(difluoromethyl)-benzene
alpha-Bromo-alpha,alpha,alpha'-alpha'-tetrafluoro-p-xylene
1-(Bromodifluoromethyl)-4-(difluoromethyl)benzene
CAS Number
2250-36-4
MDL Number
MFCD03094540
PubChem SID
160975150
PubChem CID
2778823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5972416  LogD (pH = 7.4) 3.5972416 
Log P 3.5972416  Molar Refractivity 44.759 cm3
Polarizability 16.34443 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)
Boiling Point
59°C/3mm expand Show data source
Flash Point
none°C expand Show data source
Refractive Index
1.4716 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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