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14282-78-1 molecular structure
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4-methylthiophene-2-carboxylic acid

ChemBase ID: 18497
Molecular Formular: C6H6O2S
Molecular Mass: 142.17564
Monoisotopic Mass: 142.00885043
SMILES and InChIs

SMILES:
c1(scc(c1)C)C(=O)O
Canonical SMILES:
Cc1cc(sc1)C(=O)O
InChI:
InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)
InChIKey:
YCIVJGQMXZZPAB-UHFFFAOYSA-N

Cite this record

CBID:18497 http://www.chembase.cn/molecule-18497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylthiophene-2-carboxylic acid
IUPAC Traditional name
4-methylthiophene-2-carboxylic acid
Synonyms
4-Methyl-thiophene-2-carboxylic acid
2-Carboxy-4-methylthiophene
4-Methylthiophene-2-carboxylic acid
4-Methylthiophene-2-carboxylic acid
4-甲基噻吩-2-羧酸
CAS Number
14282-78-1
MDL Number
MFCD00089284
PubChem SID
24882562
160981804
PubChem CID
2794584

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3412614  H Acceptors
H Donor LogD (pH = 5.5) -0.086498074 
LogD (pH = 7.4) -1.3598975  Log P 2.0571315 
Molar Refractivity 35.2453 cm3 Polarizability 13.158709 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
122-126 °C(lit.) expand Show data source
122-126°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36-43 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H6O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633550 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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