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23022-83-5 molecular structure
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1-bromo-1-phenylpropan-2-one

ChemBase ID: 287087
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
CC(=O)C(Br)c1ccccc1
Canonical SMILES:
BrC(c1ccccc1)C(=O)C
InChI:
InChI=1S/C9H9BrO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey:
LHMXBAUNIRFZCP-UHFFFAOYSA-N

Cite this record

CBID:287087 http://www.chembase.cn/molecule-287087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-1-phenylpropan-2-one
IUPAC Traditional name
1-bromo-1-phenylpropan-2-one
Synonyms
1-Bromo-1-phenylpropan-2-one
1-Bromo-1-phenyl-propan-2-one
CAS Number
23022-83-5
MDL Number
MFCD06658524
PubChem SID
180672618
PubChem CID
90870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.07316  H Acceptors
H Donor LogD (pH = 5.5) 2.7655482 
LogD (pH = 7.4) 2.7655482  Log P 2.7655482 
Molar Refractivity 48.2894 cm3 Polarizability 18.60717 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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