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20532-33-6 molecular structure
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5-chloro-1-benzothiophene

ChemBase ID: 67338
Molecular Formular: C8H5ClS
Molecular Mass: 168.6433
Monoisotopic Mass: 167.98004884
SMILES and InChIs

SMILES:
c1cc2c(s1)ccc(c2)Cl
Canonical SMILES:
Clc1ccc2c(c1)ccs2
InChI:
InChI=1S/C8H5ClS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H
InChIKey:
SNYURIHMNFPQFL-UHFFFAOYSA-N

Cite this record

CBID:67338 http://www.chembase.cn/molecule-67338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-benzothiophene
IUPAC Traditional name
5-chloro-1-benzothiophene
Synonyms
5-Chlorobenzothiophene
CAS Number
20532-33-6
MDL Number
MFCD00055623
PubChem SID
162033073
PubChem CID
11309754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11309754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4533153  LogD (pH = 7.4) 3.4533153 
Log P 3.4533153  Molar Refractivity 44.2029 cm3
Polarizability 18.354128 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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