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6440-95-5 molecular structure
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2-(3-chlorophenoxy)propan-1-amine

ChemBase ID: 808786
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
NCC(C)Oc1cc(ccc1)Cl
Canonical SMILES:
NCC(Oc1cccc(c1)Cl)C
InChI:
InChI=1S/C9H12ClNO/c1-7(6-11)12-9-4-2-3-8(10)5-9/h2-5,7H,6,11H2,1H3
InChIKey:
OQUPPUVKQSGOEL-UHFFFAOYSA-N

Cite this record

CBID:808786 http://www.chembase.cn/molecule-808786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorophenoxy)propan-1-amine
IUPAC Traditional name
2-(3-chlorophenoxy)propan-1-amine
Synonyms
2-(3-CHLORO-PHENOXY)-PROPYLAMINE
CAS Number
6440-95-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26988 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26988 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.92894137  LogD (pH = 7.4) 0.14180677 
Log P 2.0392106  Molar Refractivity 49.6946 cm3
Polarizability 19.919252 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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