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113344-23-3 molecular structure
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4-(2-nitrophenoxy)benzonitrile

ChemBase ID: 292123
Molecular Formular: C13H8N2O3
Molecular Mass: 240.21422
Monoisotopic Mass: 240.05349213
SMILES and InChIs

SMILES:
N#Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1
Canonical SMILES:
N#Cc1ccc(cc1)Oc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C13H8N2O3/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H
InChIKey:
AKLSEFOAGVCQDZ-UHFFFAOYSA-N

Cite this record

CBID:292123 http://www.chembase.cn/molecule-292123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-nitrophenoxy)benzonitrile
IUPAC Traditional name
4-(2-nitrophenoxy)benzonitrile
Synonyms
4-(2-Nitrophenoxy)benzonitrile
CAS Number
113344-23-3
MDL Number
MFCD13238613
PubChem SID
180677654
PubChem CID
9213435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239803 Please log in.
Data Source Data ID
PubChem 9213435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2696133  LogD (pH = 7.4) 3.2696133 
Log P 3.2696133  Molar Refractivity 64.3409 cm3
Polarizability 24.356272 Å3 Polar Surface Area 76.16 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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