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71516-35-3 molecular structure
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2-methyl-3-nitrobenzonitrile

ChemBase ID: 52502
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
C(#N)c1c(c(ccc1)[N+](=O)[O-])C
Canonical SMILES:
N#Cc1cccc(c1C)[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,1H3
InChIKey:
FTFQRHBFTRLIND-UHFFFAOYSA-N

Cite this record

CBID:52502 http://www.chembase.cn/molecule-52502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-nitrobenzonitrile
IUPAC Traditional name
2-methyl-3-nitrobenzonitrile
Synonyms
2-Methyl-3-nitrobenzonitrile
CAS Number
71516-35-3
MDL Number
MFCD09025714
PubChem SID
162057265
PubChem CID
12553822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057143 external link Add to cart Please log in.
Data Source Data ID
PubChem 12553822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2827475  LogD (pH = 7.4) 2.2827475 
Log P 2.2827475  Molar Refractivity 44.1455 cm3
Polarizability 15.81421 Å3 Polar Surface Area 69.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-71°C expand Show data source
Storage Warning
TOXIC expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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