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1016674-12-6 molecular structure
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4-chloro-N-(4-cyanophenyl)butanamide

ChemBase ID: 37664
Molecular Formular: C11H11ClN2O
Molecular Mass: 222.67084
Monoisotopic Mass: 222.05599066
SMILES and InChIs

SMILES:
N#Cc1ccc(NC(=O)CCCCl)cc1
Canonical SMILES:
ClCCCC(=O)Nc1ccc(cc1)C#N
InChI:
InChI=1S/C11H11ClN2O/c12-7-1-2-11(15)14-10-5-3-9(8-13)4-6-10/h3-6H,1-2,7H2,(H,14,15)
InChIKey:
RCFZGBXDYJPYFR-UHFFFAOYSA-N

Cite this record

CBID:37664 http://www.chembase.cn/molecule-37664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(4-cyanophenyl)butanamide
IUPAC Traditional name
4-chloro-N-(4-cyanophenyl)butanamide
Synonyms
4-Chloro-N-(4-cyanophenyl)butanamide
CAS Number
1016674-12-6
MDL Number
MFCD09928490
PubChem SID
161000971
PubChem CID
24690329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24690329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8954  H Acceptors
H Donor LogD (pH = 5.5) 2.1300702 
LogD (pH = 7.4) 2.13007  Log P 2.1300702 
Molar Refractivity 60.8502 cm3 Polarizability 22.554398 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)
Melting Point
114 - 116°C expand Show data source
Hydrophobicity(logP)
2.113 expand Show data source
Storage Warning
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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