Home > Compound List > Compound details
934570-44-2 molecular structure
click picture or here to close

3-(1,3-dioxolan-2-yl)thiophene-2-carboxylic acid

ChemBase ID: 76002
Molecular Formular: C8H8O4S
Molecular Mass: 200.21172
Monoisotopic Mass: 200.01432974
SMILES and InChIs

SMILES:
O1C(c2c(scc2)C(=O)O)OCC1
Canonical SMILES:
OC(=O)c1sccc1C1OCCO1
InChI:
InChI=1S/C8H8O4S/c9-7(10)6-5(1-4-13-6)8-11-2-3-12-8/h1,4,8H,2-3H2,(H,9,10)
InChIKey:
ZODQJPSGAHBVHU-UHFFFAOYSA-N

Cite this record

CBID:76002 http://www.chembase.cn/molecule-76002.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,3-dioxolan-2-yl)thiophene-2-carboxylic acid
IUPAC Traditional name
3-(1,3-dioxolan-2-yl)thiophene-2-carboxylic acid
Synonyms
3-(1,3-dioxolan-2-yl)-2-thiophenecarboxylic acid
2-(2-Carboxythien-3-yl)-1,3-dioxolane
3-(1,3-Dioxolan-2-yl)thiophene-2-carboxylic acid 97%
CAS Number
934570-44-2
MDL Number
MFCD09702391
PubChem SID
162040920
PubChem CID
24229593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 17.68019 Å3 Polar Surface Area 55.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.2688842  H Acceptors
H Donor LogD (pH = 5.5) -0.6854775 
LogD (pH = 7.4) -1.9056429  Log P 1.5268644 
Molar Refractivity 45.5833 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-143.5°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle