Home > Compound List > Compound details
26421-32-9 molecular structure
click picture or here to close

2,5-dimethylthiophene-3-carboxylic acid

ChemBase ID: 18650
Molecular Formular: C7H8O2S
Molecular Mass: 156.20222
Monoisotopic Mass: 156.0245005
SMILES and InChIs

SMILES:
c1(c(sc(c1)C)C)C(=O)O
Canonical SMILES:
Cc1sc(c(c1)C(=O)O)C
InChI:
InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey:
XBLLEMNSMZZDRB-UHFFFAOYSA-N

Cite this record

CBID:18650 http://www.chembase.cn/molecule-18650.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylthiophene-3-carboxylic acid
IUPAC Traditional name
2,5-dimethylthiophene-3-carboxylic acid
Synonyms
3-(Carboxy)-2,5-dimethylthiophene
2,5-Dimethylthiophene-3-carboxylic acid 97%
2,5-dimethylthiophene-3-carboxylic acid
2,5-Dimethyl-thiophene-3-carboxylic acid
CAS Number
26421-32-9
MDL Number
MFCD01860238
PubChem SID
160981957
PubChem CID
819559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3761864  H Acceptors
H Donor LogD (pH = 5.5) 0.5926643 
LogD (pH = 7.4) -0.70582026  Log P 2.7029922 
Molar Refractivity 40.5326 cm3 Polarizability 14.904672 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
114 - 116°C expand Show data source
118°C expand Show data source
Hydrophobicity(logP)
2.347 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

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