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119267-79-7 molecular structure
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2-bromo-1-(4-chlorophenyl)-2-(4-methylphenyl)ethan-1-one

ChemBase ID: 81412
Molecular Formular: C15H12BrClO
Molecular Mass: 323.61218
Monoisotopic Mass: 321.97600468
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)Cl)C(c1ccc(cc1)C)Br
Canonical SMILES:
Cc1ccc(cc1)C(C(=O)c1ccc(cc1)Cl)Br
InChI:
InChI=1S/C15H12BrClO/c1-10-2-4-11(5-3-10)14(16)15(18)12-6-8-13(17)9-7-12/h2-9,14H,1H3
InChIKey:
DGZRBDCHGUEXDT-UHFFFAOYSA-N

Cite this record

CBID:81412 http://www.chembase.cn/molecule-81412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(4-chlorophenyl)-2-(4-methylphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(4-chlorophenyl)-2-(4-methylphenyl)ethanone
Synonyms
2-bromo-1-(4-chlorophenyl)-2-(4-methylphenyl)ethan-1-one
CAS Number
119267-79-7
MDL Number
MFCD00052202
PubChem SID
162068531
PubChem CID
2777296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.682034  H Acceptors
H Donor LogD (pH = 5.5) 5.3076277 
LogD (pH = 7.4) 5.3076277  Log P 5.3076277 
Molar Refractivity 78.4014 cm3 Polarizability 29.934357 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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