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13771-75-0 molecular structure
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5-chloro-1-benzothiophene-2-carboxylic acid

ChemBase ID: 43629
Molecular Formular: C9H5ClO2S
Molecular Mass: 212.6528
Monoisotopic Mass: 211.96987808
SMILES and InChIs

SMILES:
c1(sc2c(c1)cc(cc2)Cl)C(=O)O
Canonical SMILES:
Clc1ccc2c(c1)cc(s2)C(=O)O
InChI:
InChI=1S/C9H5ClO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
InChIKey:
PKIXUVKUGMYKRU-UHFFFAOYSA-N

Cite this record

CBID:43629 http://www.chembase.cn/molecule-43629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
5-chloro-1-benzothiophene-2-carboxylic acid
Synonyms
5-Chloro-1-benzothiophene-2-carboxylic acid
5-Chloro-1-benzothiophene-2-carboxylic acid
5-Chlorobenzo[b]thiophene-2-carboxylic acid
CAS Number
13771-75-0
MDL Number
MFCD01927183
PubChem SID
162048392
PubChem CID
901438

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 901438 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3229027  H Acceptors
H Donor LogD (pH = 5.5) 1.0822387 
LogD (pH = 7.4) -0.17781085  Log P 3.2433376 
Molar Refractivity 51.2432 cm3 Polarizability 20.731638 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256 - 258 °C expand Show data source
256-258°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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