6-(4-Ethylthiophenyl)nicotinic acid
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Basic information
- CAS
887976-40-1- Standard SMILES
CCSc1ccc(-c2ccc(C(=O)O)cn2)cc1- InChIKey
QJOYIZRRRCRKCM-UHFFFAOYSA-N- Molecular formula
- C14H13NO2S
- Average molar mass
- 259.33 g/mol
Names & identifiers
- Preferred name
- 6-(4-Ethylthiophenyl)nicotinic acid
- IUPAC
- 6-(4-ethylsulfanylphenyl)pyridine-3-carboxylic acid
- English name
- 6-(3-Ethoxyphenyl)-nicotinic acid
- Molecular formula
- C14H13NO2S
- Molecular weight
- 259.33
Names & synonyms
887976-40-16-(4-ETHYLTHIOPHENYL)NICOTINIC ACID3-Pyridinecarboxylicacid, 6-[4-(ethylthio)phenyl]-MFCD06410411AB243896-(4-Ethylthiophenyl)nicotinic acid, 95%6-(4-ethylsulfanylphenyl)pyridine-3-carboxylic acid6-(4-Ethoxyphenyl)-nicotinic acid6-(3-Ethoxyphenyl)-nicotinic acid6-(4-Methylthiophenyl)-nicotinic acid6-[4-(Ethylthio)phenyl]-3-pyridinecarboxylic acid
Database identifiers
- CAS
887976-40-1
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 277
Physicochemical properties
- Boiling point
- 451.057 · 451.057±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.296 · 1.296±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.191 · 2.191±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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