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105884-19-3 molecular structure
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1-(5-bromo-2-chlorophenyl)ethan-1-one

ChemBase ID: 87557
Molecular Formular: C8H6BrClO
Molecular Mass: 233.48964
Monoisotopic Mass: 231.92905449
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)Br)Cl)C
Canonical SMILES:
Brc1ccc(c(c1)C(=O)C)Cl
InChI:
InChI=1S/C8H6BrClO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
InChIKey:
FVJMYXDLWAEIKP-UHFFFAOYSA-N

Cite this record

CBID:87557 http://www.chembase.cn/molecule-87557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromo-2-chlorophenyl)ethan-1-one
IUPAC Traditional name
1-(5-bromo-2-chlorophenyl)ethanone
Synonyms
1-(5-Bromo-2-chlorophenyl)ethan-1-one
5'-Bromo-2'-chloroacetophenone
5-Bromo-2-Chloroacetophenone
CAS Number
105884-19-3
MDL Number
MFCD02683851
PubChem SID
162074597
PubChem CID
13628145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13628145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.479657  H Acceptors
H Donor LogD (pH = 5.5) 2.9036906 
LogD (pH = 7.4) 2.9036906  Log P 2.9036906 
Molar Refractivity 48.8884 cm3 Polarizability 18.846207 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
259.5°C/760mm expand Show data source
Flash Point
110°C expand Show data source
Density
1.566 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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