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84815-20-3 molecular structure
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2-methylthiophene-3-carbaldehyde

ChemBase ID: 83429
Molecular Formular: C6H6OS
Molecular Mass: 126.17624
Monoisotopic Mass: 126.01393581
SMILES and InChIs

SMILES:
s1ccc(c1C)C=O
Canonical SMILES:
Cc1sccc1C=O
InChI:
InChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKey:
NSYHYZOBGJOIMD-UHFFFAOYSA-N

Cite this record

CBID:83429 http://www.chembase.cn/molecule-83429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylthiophene-3-carbaldehyde
IUPAC Traditional name
2-methylthiophene-3-carbaldehyde
Synonyms
3-Formyl-2-methylthiophene
2-Methylthiophene-3-carboxaldehyde
CAS Number
84815-20-3
MDL Number
MFCD09864856
PubChem SID
162070547
PubChem CID
529398

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 529398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.112051  LogD (pH = 7.4) 2.112051 
Log P 2.112051  Molar Refractivity 34.8041 cm3
Polarizability 12.66092 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
80.5-82°C/10mm expand Show data source
Storage Warning
Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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