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26421-44-3 molecular structure
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2,5-dimethylthiophene-3-carbaldehyde

ChemBase ID: 16091
Molecular Formular: C7H8OS
Molecular Mass: 140.20282
Monoisotopic Mass: 140.02958588
SMILES and InChIs

SMILES:
c1(c(sc(c1)C)C)C=O
Canonical SMILES:
O=Cc1cc(sc1C)C
InChI:
InChI=1S/C7H8OS/c1-5-3-7(4-8)6(2)9-5/h3-4H,1-2H3
InChIKey:
WVIQPBIZBQRJAD-UHFFFAOYSA-N

Cite this record

CBID:16091 http://www.chembase.cn/molecule-16091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylthiophene-3-carbaldehyde
IUPAC Traditional name
2,5-dimethylthiophene-3-carbaldehyde
Synonyms
2,5-Dimethyl-3-formylthiophene
2,5-Dimethylthiophene-3-carboxaldehyde 97%
2,5-dimethylthiophene-3-carbaldehyde
2,5-Dimethyl-thiophene-3-carbaldehyde
CAS Number
26421-44-3
MDL Number
MFCD03426895
PubChem SID
160979398
PubChem CID
2762759

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7579117  LogD (pH = 7.4) 2.7579117 
Log P 2.7579117  Molar Refractivity 39.8604 cm3
Polarizability 14.416935 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.314 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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