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21211-09-6 molecular structure
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3-chloro-1-benzothiophene-2-carboxamide

ChemBase ID: 79142
Molecular Formular: C9H6ClNOS
Molecular Mass: 211.66804
Monoisotopic Mass: 210.9858625
SMILES and InChIs

SMILES:
s1c(c(c2c1cccc2)Cl)C(=O)N
Canonical SMILES:
NC(=O)c1sc2c(c1Cl)cccc2
InChI:
InChI=1S/C9H6ClNOS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H2,11,12)
InChIKey:
XAELQWGFCUUJNM-UHFFFAOYSA-N

Cite this record

CBID:79142 http://www.chembase.cn/molecule-79142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-benzothiophene-2-carboxamide
IUPAC Traditional name
3-chloro-1-benzothiophene-2-carboxamide
Synonyms
3-chlorobenzo[b]thiophene-2-carboxamide
3-Chlorobenzo[b]thiophene-2-carboxamide
3-氯苯并[b]噻吩-2-甲酰胺
CAS Number
21211-09-6
EC Number
000-000-0
MDL Number
MFCD00067793
Beilstein Number
1425601
PubChem SID
162043905
PubChem CID
607052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 607052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.834303  H Acceptors
H Donor LogD (pH = 5.5) 2.436395 
LogD (pH = 7.4) 2.4363964  Log P 2.436395 
Molar Refractivity 53.0654 cm3 Polarizability 21.255346 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
234-236°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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