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21403-27-0 molecular structure
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2-chloro-N-(thiophen-2-ylmethyl)acetamide

ChemBase ID: 78832
Molecular Formular: C7H8ClNOS
Molecular Mass: 189.66252
Monoisotopic Mass: 189.00151256
SMILES and InChIs

SMILES:
s1c(ccc1)CNC(=O)CCl
Canonical SMILES:
ClCC(=O)NCc1cccs1
InChI:
InChI=1S/C7H8ClNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
InChIKey:
QCBIGIIQNNEGTC-UHFFFAOYSA-N

Cite this record

CBID:78832 http://www.chembase.cn/molecule-78832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(thiophen-2-ylmethyl)acetamide
IUPAC Traditional name
2-chloro-N-(thiophen-2-ylmethyl)acetamide
Synonyms
N1-(2-thienylmethyl)-2-chloroacetamide
2-chloro-N-(thiophen-2-ylmethyl)acetamide
CAS Number
21403-27-0
MDL Number
MFCD00112970
PubChem SID
162043595
PubChem CID
1805993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 11.719927 
H Acceptors H Donor
LogD (pH = 5.5) 1.3680859  LogD (pH = 7.4) 1.3680676 
Log P 1.368086  Molar Refractivity 45.6183 cm3
Polarizability 17.616238 Å3 Polar Surface Area 29.1 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.209 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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