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5840-03-9 molecular structure
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1-N-phenylbenzene-1,3-diamine

ChemBase ID: 11119
Molecular Formular: C12H12N2
Molecular Mass: 184.23708
Monoisotopic Mass: 184.10004839
SMILES and InChIs

SMILES:
c1cc(cc(c1)Nc1ccccc1)N
Canonical SMILES:
Nc1cccc(c1)Nc1ccccc1
InChI:
InChI=1S/C12H12N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,13H2
InChIKey:
VJTZHXQAZLGBHV-UHFFFAOYSA-N

Cite this record

CBID:11119 http://www.chembase.cn/molecule-11119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-phenylbenzene-1,3-diamine
IUPAC Traditional name
1-N-phenylbenzene-1,3-diamine
Synonyms
N-Phenyl-benzene-1,3-diamine
CAS Number
5840-03-9
MDL Number
MFCD00561778
PubChem SID
160974426
PubChem CID
685629

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 685629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4938161  LogD (pH = 7.4) 2.5829802 
Log P 2.5842457  Molar Refractivity 59.2446 cm3
Polarizability 22.245869 Å3 Polar Surface Area 38.05 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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