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935-99-9 molecular structure
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1-(2-bromo-5-chlorophenyl)ethan-1-one

ChemBase ID: 288887
Molecular Formular: C8H6BrClO
Molecular Mass: 233.48964
Monoisotopic Mass: 231.92905449
SMILES and InChIs

SMILES:
CC(=O)c1cc(Cl)ccc1Br
Canonical SMILES:
Clc1ccc(c(c1)C(=O)C)Br
InChI:
InChI=1S/C8H6BrClO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
InChIKey:
BCQAWQMDMPBDBW-UHFFFAOYSA-N

Cite this record

CBID:288887 http://www.chembase.cn/molecule-288887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromo-5-chlorophenyl)ethan-1-one
IUPAC Traditional name
1-(2-bromo-5-chlorophenyl)ethanone
Synonyms
1-(2-Bromo-5-chlorophenyl)ethanone
CAS Number
935-99-9
MDL Number
MFCD11847057
PubChem SID
180674418
PubChem CID
12486617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD213240 Please log in.
Data Source Data ID
PubChem 12486617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.539185  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 18.835716 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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