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23622-24-4 molecular structure
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5-chloro-1-benzothiophene-2-carbonitrile

ChemBase ID: 51501
Molecular Formular: C9H4ClNS
Molecular Mass: 193.65276
Monoisotopic Mass: 192.97529781
SMILES and InChIs

SMILES:
s1c(cc2c1ccc(c2)Cl)C#N
Canonical SMILES:
N#Cc1cc2c(s1)ccc(c2)Cl
InChI:
InChI=1S/C9H4ClNS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H
InChIKey:
LEIZUMNQYDLPMJ-UHFFFAOYSA-N

Cite this record

CBID:51501 http://www.chembase.cn/molecule-51501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-benzothiophene-2-carbonitrile
IUPAC Traditional name
5-chloro-1-benzothiophene-2-carbonitrile
Synonyms
5-Chloro-1-benzothiophene-2-carbonitrile
CAS Number
23622-24-4
MDL Number
MFCD13181028
PubChem SID
162056264
PubChem CID
51072024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51072024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.441851  LogD (pH = 7.4) 3.441851 
Log P 3.441851  Molar Refractivity 49.7086 cm3
Polarizability 20.202162 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 132 °C expand Show data source
130-132°C 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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