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205178-80-9 molecular structure
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2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one

ChemBase ID: 92457
Molecular Formular: C9H8BrClO
Molecular Mass: 247.51622
Monoisotopic Mass: 245.94470456
SMILES and InChIs

SMILES:
Clc1c(cc(cc1)C(=O)CBr)C
Canonical SMILES:
BrCC(=O)c1ccc(c(c1)C)Cl
InChI:
InChI=1S/C9H8BrClO/c1-6-4-7(9(12)5-10)2-3-8(6)11/h2-4H,5H2,1H3
InChIKey:
LUCPZLPBUCDKQE-UHFFFAOYSA-N

Cite this record

CBID:92457 http://www.chembase.cn/molecule-92457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(4-chloro-3-methylphenyl)ethanone
Synonyms
2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one
2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one
(4-Chloro-3-methyl)phenacyl bromide 98%
2-BroMo-1-(4-chloro-3-Methylphenyl)ethanone
CAS Number
205178-80-9
MDL Number
MFCD00051586
PubChem SID
162079155
PubChem CID
592802

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.486524  H Acceptors
H Donor LogD (pH = 5.5) 3.3711984 
LogD (pH = 7.4) 3.3711984  Log P 3.3711984 
Molar Refractivity 54.0435 cm3 Polarizability 20.484451 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source
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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