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954220-76-9 molecular structure
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3-(3,4-difluorophenoxy)azetidine hydrochloride

ChemBase ID: 46079
Molecular Formular: C9H10ClF2NO
Molecular Mass: 221.6316064
Monoisotopic Mass: 221.04189807
SMILES and InChIs

SMILES:
c1(cc(OC2CNC2)ccc1F)F.Cl
Canonical SMILES:
Fc1ccc(cc1F)OC1CNC1.Cl
InChI:
InChI=1S/C9H9F2NO.ClH/c10-8-2-1-6(3-9(8)11)13-7-4-12-5-7;/h1-3,7,12H,4-5H2;1H
InChIKey:
LGYZUROTBPYFOS-UHFFFAOYSA-N

Cite this record

CBID:46079 http://www.chembase.cn/molecule-46079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,4-difluorophenoxy)azetidine hydrochloride
IUPAC Traditional name
3-(3,4-difluorophenoxy)azetidine hydrochloride
Synonyms
3-(3,4-Difluorophenoxy)azetidine hydrochloride
CAS Number
954220-76-9
MDL Number
MFCD21605756
PubChem SID
162050842
PubChem CID
71299291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
049563 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2165716  LogD (pH = 7.4) 0.4385806 
Log P 1.6248171  Molar Refractivity 43.3796 cm3
Polarizability 16.750858 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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