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50911-60-9 molecular structure
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1-(3-aminopropoxy)-4-chlorobenzene

ChemBase ID: 31151
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
c1(Cl)ccc(cc1)OCCCN
Canonical SMILES:
NCCCOc1ccc(cc1)Cl
InChI:
InChI=1S/C9H12ClNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2
InChIKey:
MCLOWWAMHNUYTJ-UHFFFAOYSA-N

Cite this record

CBID:31151 http://www.chembase.cn/molecule-31151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-aminopropoxy)-4-chlorobenzene
IUPAC Traditional name
1-(3-aminopropoxy)-4-chlorobenzene
Synonyms
3-(4-Chloro-phenoxy)-propylamine
CAS Number
50911-60-9
MDL Number
MFCD06213576
PubChem SID
160994458
PubChem CID
6484654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 6484654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3337291  LogD (pH = 7.4) -0.73534757 
Log P 1.6825951  Molar Refractivity 50.1412 cm3
Polarizability 19.910389 Å3 Polar Surface Area 35.25 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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