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400749-90-8 molecular structure
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3-(3-methylphenyl)aniline hydrochloride

ChemBase ID: 55406
Molecular Formular: C13H14ClN
Molecular Mass: 219.70996
Monoisotopic Mass: 219.08147713
SMILES and InChIs

SMILES:
c1(cc(ccc1)N)c1cc(ccc1)C.Cl
Canonical SMILES:
Cc1cccc(c1)c1cccc(c1)N.Cl
InChI:
InChI=1S/C13H13N.ClH/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12;/h2-9H,14H2,1H3;1H
InChIKey:
ZITYSZFWSXTYAW-UHFFFAOYSA-N

Cite this record

CBID:55406 http://www.chembase.cn/molecule-55406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methylphenyl)aniline hydrochloride
IUPAC Traditional name
3-(3-methylphenyl)aniline hydrochloride
Synonyms
3'-Methyl [1,1'-biphenyl]-3-amine hydrochloride
3'-Methyl-[1,1'-biphenyl]-3-amine hydrochloride
(3'-Methylbiphenyl-3-yl)amine hydrochloride
CAS Number
400749-90-8
MDL Number
MFCD06739422
PubChem SID
162060169
PubChem CID
2759817

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2754097  LogD (pH = 7.4) 3.3045816 
Log P 3.3049667  Molar Refractivity 60.9358 cm3
Polarizability 24.359869 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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