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954222-94-7 molecular structure
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3-(2-chlorophenoxy)azetidine

ChemBase ID: 46002
Molecular Formular: C9H10ClNO
Molecular Mass: 183.6348
Monoisotopic Mass: 183.04509163
SMILES and InChIs

SMILES:
N1CC(Oc2c(Cl)cccc2)C1
Canonical SMILES:
Clc1ccccc1OC1CNC1
InChI:
InChI=1S/C9H10ClNO/c10-8-3-1-2-4-9(8)12-7-5-11-6-7/h1-4,7,11H,5-6H2
InChIKey:
UMBZIGKRABBMFL-UHFFFAOYSA-N

Cite this record

CBID:46002 http://www.chembase.cn/molecule-46002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chlorophenoxy)azetidine
IUPAC Traditional name
3-(2-chlorophenoxy)azetidine
Synonyms
3-(2-Chlorophenoxy)azetidine
CAS Number
954222-94-7
MDL Number
MFCD09861863
PubChem SID
162050765
PubChem CID
24902292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24902292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8814129  LogD (pH = 7.4) 0.78230906 
Log P 1.943458  Molar Refractivity 47.7516 cm3
Polarizability 19.212048 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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