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MFCD06739418 molecular structure
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2-(3-methylphenyl)aniline hydrochloride

ChemBase ID: 91687
Molecular Formular: C13H14ClN
Molecular Mass: 219.70996
Monoisotopic Mass: 219.08147713
SMILES and InChIs

SMILES:
Nc1c(cccc1)c1cccc(c1)C.Cl
Canonical SMILES:
Cc1cccc(c1)c1ccccc1N.Cl
InChI:
InChI=1S/C13H13N.ClH/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14;/h2-9H,14H2,1H3;1H
InChIKey:
JGUMTRBKXJUBAR-UHFFFAOYSA-N

Cite this record

CBID:91687 http://www.chembase.cn/molecule-91687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylphenyl)aniline hydrochloride
IUPAC Traditional name
2-(3-methylphenyl)aniline hydrochloride
Synonyms
3'-Methyl-[1,1'-biphenyl]-2-amine hydrochloride
2-Amino-3'-methylbiphenyl hydrochloride
MDL Number
MFCD06739418
PubChem SID
162078386
PubChem CID
2759823

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 2759823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2881346  LogD (pH = 7.4) 3.3047504 
Log P 3.3049667  Molar Refractivity 60.9358 cm3
Polarizability 24.359035 Å3 Polar Surface Area 26.02 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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