Home > Compound List > Compound details
21667-60-7 molecular structure
click picture or here to close

3-(3-methoxyphenyl)-3-oxopropanenitrile

ChemBase ID: 43042
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)CC#N)OC
Canonical SMILES:
N#CCC(=O)c1cccc(c1)OC
InChI:
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8(7-9)10(12)5-6-11/h2-4,7H,5H2,1H3
InChIKey:
HWXOHKGATNULJP-UHFFFAOYSA-N

Cite this record

CBID:43042 http://www.chembase.cn/molecule-43042.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methoxyphenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(3-methoxyphenyl)-3-oxopropanenitrile
Synonyms
3-(3-Methoxyphenyl)-3-oxopropanenitrile
3-Methoxybenzoylacetonitrile
3-(3-Methoxyphenyl)-3-oxopropanenitrile
3-(3-Methoxy-phenyl)-3-oxo-propionitrile
CAS Number
21667-60-7
MDL Number
MFCD01566517
PubChem SID
162047805
PubChem CID
584716

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.60834  H Acceptors
H Donor LogD (pH = 5.5) 1.3230615 
LogD (pH = 7.4) 1.2973434  Log P 1.3233994 
Molar Refractivity 48.2474 cm3 Polarizability 18.26799 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
84 - 86°C expand Show data source
89 - 91 °C expand Show data source
89-91°C expand Show data source
Hydrophobicity(logP)
0.939 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle