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219529-31-4 molecular structure
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N-(3-chloro-4-fluorophenyl)-2-cyanoacetamide

ChemBase ID: 164243
Molecular Formular: C9H6ClFN2O
Molecular Mass: 212.6081432
Monoisotopic Mass: 212.01526872
SMILES and InChIs

SMILES:
c1c(c(cc(c1)NC(=O)CC#N)Cl)F
Canonical SMILES:
N#CCC(=O)Nc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C9H6ClFN2O/c10-7-5-6(1-2-8(7)11)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
InChIKey:
KRDXNYGEOLWCLC-UHFFFAOYSA-N

Cite this record

CBID:164243 http://www.chembase.cn/molecule-164243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-chloro-4-fluorophenyl)-2-cyanoacetamide
IUPAC Traditional name
N-(3-chloro-4-fluorophenyl)-2-cyanoacetamide
Synonyms
N-(3-Chloro-4-fluorophenyl)-2-cyano-acetamide
N-(3-Chloro-4-fluorophenyl)-2-cyanoacetamide
N-(3-Chloro-4-fluoro-phenyl)-2-cyano-acetamide
CAS Number
219529-31-4
MDL Number
MFCD00116883
PubChem SID
162258378
PubChem CID
737516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.05241  H Acceptors
H Donor LogD (pH = 5.5) 1.9077585 
LogD (pH = 7.4) 1.8983265  Log P 1.9078801 
Molar Refractivity 51.2656 cm3 Polarizability 18.599417 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Tetrahydrofuran expand Show data source
Apperance
Yellow Solid expand Show data source
Hydrophobicity(logP)
1.637 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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