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5729-06-6 molecular structure
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N-benzyl-2-nitroaniline

ChemBase ID: 91146
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
N(c1c(cccc1)[N+](=O)[O-])Cc1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccccc1NCc1ccccc1
InChI:
InChI=1S/C13H12N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKey:
LAOUKNRSKBRAMQ-UHFFFAOYSA-N

Cite this record

CBID:91146 http://www.chembase.cn/molecule-91146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-2-nitroaniline
IUPAC Traditional name
N-benzyl-2-nitroaniline
Synonyms
N-Benzyl-2-nitroaniline
Benzyl-(2-nitro-phenyl)-amine
CAS Number
5729-06-6
5729/6/6
MDL Number
MFCD00493568
PubChem SID
162077850
PubChem CID
521800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 521800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.579964  H Acceptors
H Donor LogD (pH = 5.5) 3.7604814 
LogD (pH = 7.4) 3.7604809  Log P 3.7604814 
Molar Refractivity 67.1849 cm3 Polarizability 24.756733 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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