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854234-49-4 molecular structure
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3-(3-chlorophenyl)aniline hydrochloride

ChemBase ID: 91566
Molecular Formular: C12H11Cl2N
Molecular Mass: 240.12844
Monoisotopic Mass: 239.02685472
SMILES and InChIs

SMILES:
Clc1cc(ccc1)c1cc(ccc1)N.Cl
Canonical SMILES:
Nc1cccc(c1)c1cccc(c1)Cl.Cl
InChI:
InChI=1S/C12H10ClN.ClH/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;/h1-8H,14H2;1H
InChIKey:
JEOZJBKHTNUXSQ-UHFFFAOYSA-N

Cite this record

CBID:91566 http://www.chembase.cn/molecule-91566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chlorophenyl)aniline hydrochloride
IUPAC Traditional name
3-(3-chlorophenyl)aniline hydrochloride
Synonyms
3'-Chloro-[1,1'-biphenyl]-3-amine hydrochloride
(3′-Chlorobiphenyl-3-yl)amine hydrochloride
CAS Number
854234-49-4
MDL Number
MFCD06739429
PubChem SID
162078265
PubChem CID
2757424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757424 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3821971  LogD (pH = 7.4) 3.3954186 
Log P 3.3955898  Molar Refractivity 60.6994 cm3
Polarizability 24.333107 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
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C12H11Cl2N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00780 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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