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5453-48-5 molecular structure
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N-(4-chlorophenyl)prop-2-enamide

ChemBase ID: 795740
Molecular Formular: C9H8ClNO
Molecular Mass: 181.61892
Monoisotopic Mass: 181.02944156
SMILES and InChIs

SMILES:
C=CC(=O)Nc1ccc(cc1)Cl
Canonical SMILES:
C=CC(=O)Nc1ccc(cc1)Cl
InChI:
InChI=1S/C9H8ClNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h2-6H,1H2,(H,11,12)
InChIKey:
JEPAGMKWFWQECH-UHFFFAOYSA-N

Cite this record

CBID:795740 http://www.chembase.cn/molecule-795740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chlorophenyl)prop-2-enamide
IUPAC Traditional name
N-(4-chlorophenyl)prop-2-enamide
Synonyms
N-(4-Chlorophenyl)acrylaMide
CAS Number
5453-48-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O367 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O367 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.641101  H Acceptors
H Donor LogD (pH = 5.5) 2.5712938 
LogD (pH = 7.4) 2.5712938  Log P 2.5712938 
Molar Refractivity 50.3735 cm3 Polarizability 18.671553 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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