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92028-21-2 molecular structure
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4-methoxy-3-phenylaniline hydrochloride

ChemBase ID: 52187
Molecular Formular: C13H14ClNO
Molecular Mass: 235.70936
Monoisotopic Mass: 235.07639175
SMILES and InChIs

SMILES:
Nc1cc(c(cc1)OC)c1ccccc1.Cl
Canonical SMILES:
COc1ccc(cc1c1ccccc1)N.Cl
InChI:
InChI=1S/C13H13NO.ClH/c1-15-13-8-7-11(14)9-12(13)10-5-3-2-4-6-10;/h2-9H,14H2,1H3;1H
InChIKey:
ONIVGWWTHRIXHL-UHFFFAOYSA-N

Cite this record

CBID:52187 http://www.chembase.cn/molecule-52187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-phenylaniline hydrochloride
IUPAC Traditional name
4-methoxy-3-phenylaniline hydrochloride
Synonyms
3-Phenyl-p-anisidine hydrochloride
6-Methoxy-[1,1'-biphenyl]-3-amine hydrochloride
CAS Number
92028-21-2
MDL Number
MFCD01630736
PubChem SID
162056950
PubChem CID
2760364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.503361  LogD (pH = 7.4) 2.6319578 
Log P 2.633874  Molar Refractivity 62.3578 cm3
Polarizability 25.030731 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
237-240°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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