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1093092-14-8 molecular structure
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1-bromo-2,3-dichloro-4-fluorobenzene

ChemBase ID: 97791
Molecular Formular: C6H2BrCl2F
Molecular Mass: 243.8884832
Monoisotopic Mass: 241.87009564
SMILES and InChIs

SMILES:
Brc1c(c(c(cc1)F)Cl)Cl
Canonical SMILES:
Fc1ccc(c(c1Cl)Cl)Br
InChI:
InChI=1S/C6H2BrCl2F/c7-3-1-2-4(10)6(9)5(3)8/h1-2H
InChIKey:
CBJHQGPVASQJFW-UHFFFAOYSA-N

Cite this record

CBID:97791 http://www.chembase.cn/molecule-97791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,3-dichloro-4-fluorobenzene
IUPAC Traditional name
1-bromo-2,3-dichloro-4-fluorobenzene
Synonyms
1-Bromo-2,3-dichloro-4-fluorobenzene
2,3-Dichloro-4-fluorobromobenzene
CAS Number
1093092-14-8
PubChem SID
162084340
PubChem CID
50997827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC49137 external link Add to cart Please log in.
Data Source Data ID
PubChem 50997827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0927896  LogD (pH = 7.4) 4.0927896 
Log P 4.0927896  Molar Refractivity 43.5068 cm3
Polarizability 17.020525 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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