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620-71-3 molecular structure
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N-phenylpropanamide

ChemBase ID: 176629
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
c1cccc(c1)NC(=O)CC
Canonical SMILES:
CCC(=O)Nc1ccccc1
InChI:
InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
InChIKey:
ZTHRQJQJODGZHV-UHFFFAOYSA-N

Cite this record

CBID:176629 http://www.chembase.cn/molecule-176629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-phenylpropanamide
IUPAC Traditional name
propionanilide
Synonyms
Propionanilide
N-Phenylpropionamide
NSC 58952
R 50977
N-Phenylpropanamide
N-Propionylaniline
Propionanilide
N-苯基丙酰胺
CAS Number
620-71-3
EC Number
210-649-3
MDL Number
MFCD00092530
PubChem SID
164232539
PubChem CID
12107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.217647  H Acceptors
H Donor LogD (pH = 5.5) 1.911492 
LogD (pH = 7.4) 1.911492  Log P 1.911492 
Molar Refractivity 45.5479 cm3 Polarizability 17.050512 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
104-107°C expand Show data source
105-107°C expand Show data source
Boiling Point
222°C expand Show data source
Density
1.175 expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
UE4600000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P280F expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P336060 external link
A degradation product and potential biomarker of smoked Fentanyl (F274990) with toxic and analgesic activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Garg, A. et al.: J. Pharmac. Biomed. Anal., 53, 325 (2010)
  • • Nishikawa, R.K. et al.: J. Anal. Toxicol., 33, 418 (2010)
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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