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56705-84-1 molecular structure
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4-(3-methylphenoxy)aniline hydrochloride

ChemBase ID: 20144
Molecular Formular: C13H14ClNO
Molecular Mass: 235.70936
Monoisotopic Mass: 235.07639175
SMILES and InChIs

SMILES:
O(c1cc(ccc1)C)c1ccc(N)cc1.Cl
Canonical SMILES:
Nc1ccc(cc1)Oc1cccc(c1)C.Cl
InChI:
InChI=1S/C13H13NO.ClH/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12;/h2-9H,14H2,1H3;1H
InChIKey:
OFMIHISHEVMSFH-UHFFFAOYSA-N

Cite this record

CBID:20144 http://www.chembase.cn/molecule-20144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-methylphenoxy)aniline hydrochloride
IUPAC Traditional name
4-(3-methylphenoxy)aniline hydrochloride
Synonyms
4-(3-Methylphenoxy)aniline hydrochloride
CAS Number
56705-84-1
MDL Number
MFCD08447176
PubChem SID
160983451
PubChem CID
18616419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18616419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1254485  LogD (pH = 7.4) 3.1576025 
Log P 3.1580284  Molar Refractivity 62.0404 cm3
Polarizability 23.588423 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
3.512 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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