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207287-79-4 molecular structure
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4-(3-methoxyphenyl)aniline hydrochloride

ChemBase ID: 91659
Molecular Formular: C13H14ClNO
Molecular Mass: 235.70936
Monoisotopic Mass: 235.07639175
SMILES and InChIs

SMILES:
Nc1ccc(cc1)c1cccc(c1)OC.Cl
Canonical SMILES:
COc1cccc(c1)c1ccc(cc1)N.Cl
InChI:
InChI=1S/C13H13NO.ClH/c1-15-13-4-2-3-11(9-13)10-5-7-12(14)8-6-10;/h2-9H,14H2,1H3;1H
InChIKey:
SGAJACPAPPJAFM-UHFFFAOYSA-N

Cite this record

CBID:91659 http://www.chembase.cn/molecule-91659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-methoxyphenyl)aniline hydrochloride
IUPAC Traditional name
4-(3-methoxyphenyl)aniline hydrochloride
Synonyms
4-(3-Methoxyphenyl)aniline hydrochloride
3'-Methoxy-[1,1'-biphenyl]-4-amine hydrochloride
CAS Number
207287-79-4
MDL Number
MFCD07772428
PubChem SID
162078358
PubChem CID
44119727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6174731  LogD (pH = 7.4) 2.6336637 
Log P 2.633874  Molar Refractivity 62.3578 cm3
Polarizability 25.024685 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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