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MFCD00793408 molecular structure
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1-(3-bromophenyl)-3,3-dimethylazetidin-2-one

ChemBase ID: 40485
Molecular Formular: C11H12BrNO
Molecular Mass: 254.12308
Monoisotopic Mass: 253.01022601
SMILES and InChIs

SMILES:
N1(C(=O)C(C1)(C)C)c1cc(Br)ccc1
Canonical SMILES:
Brc1cccc(c1)N1CC(C1=O)(C)C
InChI:
InChI=1S/C11H12BrNO/c1-11(2)7-13(10(11)14)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3
InChIKey:
ZOVGIJCGWKYQCT-UHFFFAOYSA-N

Cite this record

CBID:40485 http://www.chembase.cn/molecule-40485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-3,3-dimethylazetidin-2-one
IUPAC Traditional name
1-(3-bromophenyl)-3,3-dimethylazetidin-2-one
Synonyms
1-(3-Bromophenyl)-3,3-dimethyl-2-azetanone
MDL Number
MFCD00793408
PubChem SID
162045248
PubChem CID
1489734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1489734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.881117  LogD (pH = 7.4) 2.881117 
Log P 2.881117  Molar Refractivity 58.8755 cm3
Polarizability 22.782566 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61 - 63 °C expand Show data source
61-63°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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