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21906-32-1 molecular structure
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1-(3-bromophenyl)propan-2-one

ChemBase ID: 239483
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
c1(CC(=O)C)cc(Br)ccc1
Canonical SMILES:
CC(=O)Cc1cccc(c1)Br
InChI:
InChI=1S/C9H9BrO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3
InChIKey:
FQIZFAJMBXZVOL-UHFFFAOYSA-N

Cite this record

CBID:239483 http://www.chembase.cn/molecule-239483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)propan-2-one
IUPAC Traditional name
1-(3-bromophenyl)propan-2-one
Synonyms
1-(3-bromophenyl)propan-2-one
CAS Number
21906-32-1
MDL Number
MFCD00210400
PubChem SID
164295393
PubChem CID
2734093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.459261  H Acceptors
H Donor LogD (pH = 5.5) 2.7093723 
LogD (pH = 7.4) 2.7093723  Log P 2.7093723 
Molar Refractivity 48.5395 cm3 Polarizability 18.692734 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.293 expand Show data source
Purity
95% expand Show data source
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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