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3556-60-3 molecular structure
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3-methoxy-4-methylbenzonitrile

ChemBase ID: 75387
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)C#N)C)C
Canonical SMILES:
COc1cc(C#N)ccc1C
InChI:
InChI=1S/C9H9NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,1-2H3
InChIKey:
QLJZMAGXHHXXMS-UHFFFAOYSA-N

Cite this record

CBID:75387 http://www.chembase.cn/molecule-75387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-methylbenzonitrile
IUPAC Traditional name
3-methoxy-4-methylbenzonitrile
Synonyms
5-Cyano-2-methylanisole
4-Cyano-2-methoxytoluene
3-Methoxy-4-methylbenzonitrile
CAS Number
3556-60-3
MDL Number
MFCD03428590
PubChem SID
162040305
PubChem CID
14752994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14752994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1850922  LogD (pH = 7.4) 2.1850922 
Log P 2.1850922  Molar Refractivity 43.284 cm3
Polarizability 16.439922 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54°C expand Show data source
Hydrophobicity(logP)
2.318 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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