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72716-86-0 molecular structure
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2-methoxypyridine-4-carbonitrile

ChemBase ID: 89906
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
n1c(cc(cc1)C#N)OC
Canonical SMILES:
COc1nccc(c1)C#N
InChI:
InChI=1S/C7H6N2O/c1-10-7-4-6(5-8)2-3-9-7/h2-4H,1H3
InChIKey:
NZAZWLSRKMDRNS-UHFFFAOYSA-N

Cite this record

CBID:89906 http://www.chembase.cn/molecule-89906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxypyridine-4-carbonitrile
IUPAC Traditional name
2-methoxypyridine-4-carbonitrile
Synonyms
4-Cyano-2-methoxypyridine 98%
4-CYANO-2-METHOXYPYRIDINE
2-methoxyisonicotinonitrile
CAS Number
72716-86-0
MDL Number
MFCD06659893
PubChem SID
162076761
PubChem CID
7204887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7204887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0484557  LogD (pH = 7.4) 1.0484558 
Log P 1.0484558  Molar Refractivity 36.3994 cm3
Polarizability 13.78814 Å3 Polar Surface Area 45.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88-92°C expand Show data source
94 - 96°C expand Show data source
Hydrophobicity(logP)
1.037 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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