CAS
95548-52-0 Purity
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95548-52-0 Purity
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3-Pyridinecarboxylicacid,2-[(4-methylphenyl)thio]-
CAS
955-53-3
Catalog Number
ACM955533
Category
Other Products
Molecular Weight
245.3
Molecular Formula
C13H11NO2S
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Specification
Synonyms
BUTTPARK 97\12-67;2-[(4-METHYLPHENYL)THIO]NICOTINIC ACID;2-(4-METHYLPHENYLTHIO)PYRIDINE-3-CARBOXYLIC ACID
IUPAC Name
2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
Canonical SMILES
CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)O
InChI Key
VEZNUKVMXCLWMM-UHFFFAOYSA-M
Boiling Point
422.8ºC at 760mmHg
Melting Point
218ºC
Flash Point
209.5ºC
Density
1.33g/cm³
Exact Mass
245.05100
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C13H11NO2S.
What are the synonyms of the compound?
The synonyms of the compound are:
955-53-3
2-[(4-Methylphenyl)thio]nicotinic acid
2-(p-Tolylthio)nicotinic acid
2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid
What is the molecular weight of the compound?
The molecular weight of the compound is 245.30 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16).
What is the InChIKey of the compound?
The InChIKey of the compound is VEZNUKVMXCLWMM-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)O.
What is the CAS number of the compound?
The CAS number of the compound is 955-53-3.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 3.1.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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![3-Pyridinecarboxylicacid,2-[(4-chlorophenyl)thio]-](https://resource.alfa-chemistry.com/structure/955-54-4.gif)
