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4469-78-7 molecular structure
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2-propoxyaniline hydrochloride

ChemBase ID: 233979
Molecular Formular: C9H14ClNO
Molecular Mass: 187.66656
Monoisotopic Mass: 187.07639175
SMILES and InChIs

SMILES:
c1(c(OCCC)cccc1)N.Cl
Canonical SMILES:
CCCOc1ccccc1N.Cl
InChI:
InChI=1S/C9H13NO.ClH/c1-2-7-11-9-6-4-3-5-8(9)10;/h3-6H,2,7,10H2,1H3;1H
InChIKey:
JXKWRYBXSMQKBD-UHFFFAOYSA-N

Cite this record

CBID:233979 http://www.chembase.cn/molecule-233979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propoxyaniline hydrochloride
IUPAC Traditional name
2-propoxyaniline hydrochloride
Synonyms
2-propoxyaniline hydrochloride
CAS Number
4469-78-7
MDL Number
MFCD07287101
PubChem SID
164289889
PubChem CID
16245003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08901 external link Add to cart Please log in.
Data Source Data ID
PubChem 16245003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8285884  LogD (pH = 7.4) 1.8654875 
Log P 1.865979  Molar Refractivity 46.4942 cm3
Polarizability 17.675875 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
183 - 185°C expand Show data source
Hydrophobicity(logP)
2.242 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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