Home > Compound List > Compound details
4640-69-1 molecular structure
click picture or here to close

3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

ChemBase ID: 42760
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(=O)CC#N)OC)OC
Canonical SMILES:
N#CCC(=O)c1ccc(c(c1)OC)OC
InChI:
InChI=1S/C11H11NO3/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7H,5H2,1-2H3
InChIKey:
JFSNSYKHZRHIGE-UHFFFAOYSA-N

Cite this record

CBID:42760 http://www.chembase.cn/molecule-42760.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
Synonyms
3-(3,4-Dimethoxyphenyl)-3-oxopropanenitrile
CAS Number
4640-69-1
MDL Number
MFCD02260783
PubChem SID
162047523
PubChem CID
7022363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7022363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.099311  H Acceptors
H Donor LogD (pH = 5.5) 1.1657281 
LogD (pH = 7.4) 1.1657273  Log P 1.1657281 
Molar Refractivity 54.7106 cm3 Polarizability 20.806004 Å3
Polar Surface Area 59.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139 - 141 °C expand Show data source
139-141°C 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

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