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63707-35-7 molecular structure
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5-nitro-2-phenoxybenzonitrile

ChemBase ID: 34202
Molecular Formular: C13H8N2O3
Molecular Mass: 240.21422
Monoisotopic Mass: 240.05349213
SMILES and InChIs

SMILES:
c1(c(ccc(c1)[N+](=O)[O-])Oc1ccccc1)C#N
Canonical SMILES:
N#Cc1cc(ccc1Oc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H8N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKey:
FRGNJGLFPJYGLU-UHFFFAOYSA-N

Cite this record

CBID:34202 http://www.chembase.cn/molecule-34202.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2-phenoxybenzonitrile
IUPAC Traditional name
5-nitro-2-phenoxybenzonitrile
Synonyms
5-Nitro-2-phenoxybenzonitrile
CAS Number
63707-35-7
MDL Number
MFCD04491072
PubChem SID
160997509
PubChem CID
514846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
036952 external link Add to cart Please log in.
Data Source Data ID
PubChem 514846 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 65.3451 cm3
Polarizability 24.356535 Å3 Polar Surface Area 78.84 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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