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711-85-3 molecular structure
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5-(chloromethyl)-3-phenyl-1,3-oxazolidin-2-one

ChemBase ID: 116876
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
C1(=O)N(CC(O1)CCl)c1ccccc1
Canonical SMILES:
ClCC1CN(C(=O)O1)c1ccccc1
InChI:
InChI=1S/C10H10ClNO2/c11-6-9-7-12(10(13)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey:
KARLWXPEKSFFJC-UHFFFAOYSA-N

Cite this record

CBID:116876 http://www.chembase.cn/molecule-116876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-phenyl-1,3-oxazolidin-2-one
IUPAC Traditional name
5-(chloromethyl)-3-phenyl-1,3-oxazolidin-2-one
Synonyms
5-(chloromethyl)-3-phenyl-1,3-oxazolidin-2-one
CAS Number
711-85-3
MDL Number
MFCD01024968
PubChem SID
162101817
PubChem CID
11830733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11830733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2470453  LogD (pH = 7.4) 2.2470453 
Log P 2.2470453  Molar Refractivity 52.705 cm3
Polarizability 20.711704 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
103 - 105°C expand Show data source
Partition Coefficient
2.003 expand Show data source
Hydrophobicity(logP)
1.875 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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