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52328-77-5 molecular structure
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1-bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene

ChemBase ID: 99181
Molecular Formular: C9H5BrF6O
Molecular Mass: 323.0298192
Monoisotopic Mass: 321.9427961
SMILES and InChIs

SMILES:
FC(C(C(Oc1c(cccc1)Br)(F)F)F)(F)F
Canonical SMILES:
FC(C(Oc1ccccc1Br)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H5BrF6O/c10-5-3-1-2-4-6(5)17-9(15,16)7(11)8(12,13)14/h1-4,7H
InChIKey:
LDNCBJYYWUBTQA-UHFFFAOYSA-N

Cite this record

CBID:99181 http://www.chembase.cn/molecule-99181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
IUPAC Traditional name
1-bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
Synonyms
1-Bromo-2-(1,1,2,3,3,3-hexafluoropropoxy)benzene
2-(2H-Perfluoropropoxy)bromobenzene
CAS Number
52328-77-5
PubChem SID
162085472
PubChem CID
45075696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6678 external link Add to cart Please log in.
Data Source Data ID
PubChem 45075696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.950756  H Acceptors
H Donor LogD (pH = 5.5) 4.648319 
LogD (pH = 7.4) 4.648319  Log P 4.648319 
Molar Refractivity 50.4296 cm3 Polarizability 19.019714 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Flash Point
107°C expand Show data source
Density
1.7 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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