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154257-85-9 molecular structure
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1-(3-bromo-5-chlorophenyl)ethan-1-one

ChemBase ID: 813785
Molecular Formular: C8H6BrClO
Molecular Mass: 233.48964
Monoisotopic Mass: 231.92905449
SMILES and InChIs

SMILES:
C(=O)(C)c1cc(cc(c1)Cl)Br
Canonical SMILES:
Clc1cc(Br)cc(c1)C(=O)C
InChI:
InChI=1S/C8H6BrClO/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
InChIKey:
IEWFDTXICLHPTE-UHFFFAOYSA-N

Cite this record

CBID:813785 http://www.chembase.cn/molecule-813785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromo-5-chlorophenyl)ethan-1-one
IUPAC Traditional name
1-(3-bromo-5-chlorophenyl)ethanone
Synonyms
1-(3-bromo-5-chlorophenyl)ethanone
CAS Number
154257-85-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35871 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35871 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.831153  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 18.835032 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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