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5661-55-2 molecular structure
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4-phenylazetidin-2-one

ChemBase ID: 257650
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
N1C(=O)CC1c1ccccc1
Canonical SMILES:
O=C1CC(N1)c1ccccc1
InChI:
InChI=1S/C9H9NO/c11-9-6-8(10-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)
InChIKey:
MWKMQPSNTJCASD-UHFFFAOYSA-N

Cite this record

CBID:257650 http://www.chembase.cn/molecule-257650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylazetidin-2-one
IUPAC Traditional name
4-phenylazetidin-2-one
Synonyms
4-phenyl-2-azetidinone
4-phenylazetidin-2-one
CAS Number
5661-55-2
MDL Number
MFCD02179052
PubChem SID
164313560
PubChem CID
568818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 568818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.133855  H Acceptors
H Donor LogD (pH = 5.5) 0.91596967 
LogD (pH = 7.4) 0.91596895  Log P 0.91596967 
Molar Refractivity 41.7857 cm3 Polarizability 16.32675 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
107 - 109°C expand Show data source
Hydrophobicity(logP)
0.026 expand Show data source
Purity
95% 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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