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53935-71-0 molecular structure
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2-chlorothiophene-3-carboxylic acid

ChemBase ID: 68052
Molecular Formular: C5H3ClO2S
Molecular Mass: 162.59412
Monoisotopic Mass: 161.95422802
SMILES and InChIs

SMILES:
c1(c(ccs1)C(=O)O)Cl
Canonical SMILES:
OC(=O)c1ccsc1Cl
InChI:
InChI=1S/C5H3ClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
InChIKey:
DZVPSOCOJRCNIA-UHFFFAOYSA-N

Cite this record

CBID:68052 http://www.chembase.cn/molecule-68052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorothiophene-3-carboxylic acid
IUPAC Traditional name
2-chlorothiophene-3-carboxylic acid
Synonyms
2-Chlorothiophene-3-carboxylic acid
CAS Number
53935-71-0
MDL Number
MFCD00098423
PubChem SID
162033784
PubChem CID
3662728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3662728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.445593  H Acceptors
H Donor LogD (pH = 5.5) 0.13739671 
LogD (pH = 7.4) -1.2096208  Log P 2.1813114 
Molar Refractivity 34.3847 cm3 Polarizability 13.459628 Å3
Polar Surface Area 37.3 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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