Home > Compound List > Compound details
441060-95-3 molecular structure
click picture or here to close

2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile

ChemBase ID: 18851
Molecular Formular: C11H10ClNO2
Molecular Mass: 223.6556
Monoisotopic Mass: 223.04000625
SMILES and InChIs

SMILES:
C(#N)C(C(=O)C)c1c(cc(cc1)OC)Cl
Canonical SMILES:
N#CC(c1ccc(cc1Cl)OC)C(=O)C
InChI:
InChI=1S/C11H10ClNO2/c1-7(14)10(6-13)9-4-3-8(15-2)5-11(9)12/h3-5,10H,1-2H3
InChIKey:
PBMDCUAGVOXBMF-UHFFFAOYSA-N

Cite this record

CBID:18851 http://www.chembase.cn/molecule-18851.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
IUPAC Traditional name
2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
Synonyms
alpha-Acetyl-2-chloro-4-methoxyphenylacetonitrile
2-(2-Chloro-4-methoxyphenyl)-3-oxobutyronitrile
2-(2-Chloro-4-methoxyphenyl)-3-oxobutyronitrile
2-(2-氯-4-甲氧基苯基)-3-氧代丁腈
CAS Number
441060-95-3
MDL Number
MFCD08445711
PubChem SID
160982158
PubChem CID
22178154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22178154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.304375  H Acceptors
H Donor LogD (pH = 5.5) 2.17962 
LogD (pH = 7.4) 2.1795666  Log P 2.1796207 
Molar Refractivity 57.4557 cm3 Polarizability 22.030458 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
78-80°C expand Show data source
84-86°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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