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2050-89-7 molecular structure
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3-(3-aminophenyl)aniline dihydrochloride

ChemBase ID: 34283
Molecular Formular: C12H14Cl2N2
Molecular Mass: 257.15896
Monoisotopic Mass: 256.05340382
SMILES and InChIs

SMILES:
c1(cccc(c1)c1cc(ccc1)N)N.Cl.Cl
Canonical SMILES:
Nc1cccc(c1)c1cccc(c1)N.Cl.Cl
InChI:
InChI=1S/C12H12N2.2ClH/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;;/h1-8H,13-14H2;2*1H
InChIKey:
SRGJSDCRERCLMU-UHFFFAOYSA-N

Cite this record

CBID:34283 http://www.chembase.cn/molecule-34283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-aminophenyl)aniline dihydrochloride
IUPAC Traditional name
m-benzidine dihydrochloride
Synonyms
1,1'-Biphenyl-3,3'-diamine dihydrochloride
CAS Number
2050-89-7
MDL Number
MFCD00453924
PubChem SID
160997590
PubChem CID
24721437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 24721437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9074419  LogD (pH = 7.4) 1.9618905 
Log P 1.9626193  Molar Refractivity 60.595 cm3
Polarizability 23.680346 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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