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53812-68-3 molecular structure
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1-(4-methylphenyl)-3-nitrobenzene

ChemBase ID: 293945
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
O=[N+](c1cc(c2ccc(C)cc2)ccc1)[O-]
Canonical SMILES:
Cc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C13H11NO2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14(15)16/h2-9H,1H3
InChIKey:
VXPLSDQTIWIHJH-UHFFFAOYSA-N

Cite this record

CBID:293945 http://www.chembase.cn/molecule-293945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)-3-nitrobenzene
IUPAC Traditional name
1-(4-methylphenyl)-3-nitrobenzene
Synonyms
4'-Methyl-3-nitro-1,1'-biphenyl
CAS Number
53812-68-3
PubChem SID
180679476
PubChem CID
643523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD52278 Please log in.
Data Source Data ID
PubChem 643523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.073877  LogD (pH = 7.4) 4.073877 
Log P 4.073877  Molar Refractivity 62.5559 cm3
Polarizability 24.920366 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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