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262298-02-2 molecular structure
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2-(4-methoxy-2-methylphenyl)acetonitrile

ChemBase ID: 10632
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
c1c(cc(c(c1)CC#N)C)OC
Canonical SMILES:
N#CCc1ccc(cc1C)OC
InChI:
InChI=1S/C10H11NO/c1-8-7-10(12-2)4-3-9(8)5-6-11/h3-4,7H,5H2,1-2H3
InChIKey:
IXOPCMZOHYZDMX-UHFFFAOYSA-N

Cite this record

CBID:10632 http://www.chembase.cn/molecule-10632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxy-2-methylphenyl)acetonitrile
IUPAC Traditional name
2-(4-methoxy-2-methylphenyl)acetonitrile
Synonyms
4-Methoxy-2-methylphenylacetonitrile
CAS Number
262298-02-2
MDL Number
MFCD02178388
PubChem SID
160973939
PubChem CID
3801024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3801024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.3039465  H Acceptors
H Donor LogD (pH = 5.5) 2.024693 
LogD (pH = 7.4) 2.024693  Log P 2.024693 
Molar Refractivity 47.8493 cm3 Polarizability 18.130775 Å3
Polar Surface Area 33.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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