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MFCD00243580 molecular structure
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4-[(3-oxobutan-2-yl)oxy]benzonitrile

ChemBase ID: 40243
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
O(C(C(=O)C)C)c1ccc(cc1)C#N
Canonical SMILES:
CC(C(=O)C)Oc1ccc(cc1)C#N
InChI:
InChI=1S/C11H11NO2/c1-8(13)9(2)14-11-5-3-10(7-12)4-6-11/h3-6,9H,1-2H3
InChIKey:
UHZAHWXTMDSTLF-UHFFFAOYSA-N

Cite this record

CBID:40243 http://www.chembase.cn/molecule-40243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3-oxobutan-2-yl)oxy]benzonitrile
IUPAC Traditional name
4-[(3-oxobutan-2-yl)oxy]benzonitrile
Synonyms
4-(1-Methyl-2-oxopropoxy)benzenecarbonitrile
MDL Number
MFCD00243580
PubChem SID
162045006
PubChem CID
2769054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.155622  H Acceptors
H Donor LogD (pH = 5.5) 2.0480437 
LogD (pH = 7.4) 2.0480437  Log P 2.0480437 
Molar Refractivity 52.3724 cm3 Polarizability 20.27152 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76 °C expand Show data source
74-76°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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