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55654-19-8 molecular structure
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2-chloro-N-(3-cyanothiophen-2-yl)acetamide

ChemBase ID: 26965
Molecular Formular: C7H5ClN2OS
Molecular Mass: 200.6454
Monoisotopic Mass: 199.98111147
SMILES and InChIs

SMILES:
c1(c(C#N)ccs1)NC(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1sccc1C#N
InChI:
InChI=1S/C7H5ClN2OS/c8-3-6(11)10-7-5(4-9)1-2-12-7/h1-2H,3H2,(H,10,11)
InChIKey:
ZONGUZTWVAWQDI-UHFFFAOYSA-N

Cite this record

CBID:26965 http://www.chembase.cn/molecule-26965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3-cyanothiophen-2-yl)acetamide
IUPAC Traditional name
2-chloro-N-(3-cyanothiophen-2-yl)acetamide
Synonyms
2-Chloro-N-(3-cyanothien-2-yl)acetamide
2-chloro-N-(3-cyano-2-thienyl)acetamide
2-Chloro-N-(3-cyano-thiophen-2-yl)-acetamide
CAS Number
55654-19-8
MDL Number
MFCD00112765
PubChem SID
160990272
PubChem CID
818912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.128039  H Acceptors
H Donor LogD (pH = 5.5) 1.5508244 
LogD (pH = 7.4) 1.550063  Log P 1.5508341 
Molar Refractivity 47.6615 cm3 Polarizability 17.67102 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
154 - 156°C expand Show data source
Hydrophobicity(logP)
0.845 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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