2-(Benzylsulfanyl)nicotinic acid

Basic Information

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CAS Number

112811-90-2

Molecular Formula

C13H11NO2S

Molecular Weight

245.3 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

No data available

Melting Point

194.0 to 198.0 deg-C

Boiling Point

431.1±40.0 °C at 760 mmHg

Density

1.28

Flash Point

214.5±27.3 °C

Refractive Index

1.633

SMILES

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C1=CC=C(C=C1)CSC2=C(C=CC=N2)C(=O)O

InChI

InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)

InChIKey

OJNZDGDYAXCHPB-UHFFFAOYSA-N

LogP

3.0721000000000016

pKa

1.56±0.36(Predicted)

Topological Polar Surface Area

50.19 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

254

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Storage Conditions

2-8°C

Synonyms & References

English

MFCD00661380
MLS000046237
A802662
SB55193
W17356
HMS2446N24
2-(benzylsulfanyl)pyridine-3-carboxylic acid
OJNZDGDYAXCHPB-UHFFFAOYSA-N
CHEMBL1486593
FT-0642752
2-benzylsulfanylpyridine-3-carboxylic acid
SR-01000144401
2-Thiobenzylnicotinic Acid
SR-01000144401-1
112811-90-2
CS-W010252
2-(benzylthio)nicotinic acid
AKOS000141734
SCHEMBL3594763
HMS1510B12
AJ-333/25006174
2-(benzylsulfanyl)nicotinic acid
2-(Phenyl methyl thio)-3-pyridine carboxylic acid
BRD-K92926509-001-01-4
ChemDiv3_013058
2-(phenylmethylthio)-3-pyridinecarboxylic acid
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
2-(Benzylthio)pyridine-3-carboxylic acid, AldrichCPR
DTXSID30888858
AC-25120
2-(Benzylthio)pyridine-3-carboxylic Acid

MDL Number

MFCD00661380

Customs Code

2933399090

FAQ

What are the physical and chemical properties of 2-(Benzylsulfanyl)nicotinic acid (CAS: 112811-90-2)?

2-(Benzylsulfanyl)nicotinic acid is a white to off-white crystalline powder with a molecular weight of approximately 260.32 g/mol. It has a solubility of about 100 mg/mL in water and is slightly soluble in ethanol. The compound is relatively stable under normal conditions but can react with strong oxidizing agents. It is typically used in pharmaceutical applications due to its chemical stability and reactivity.

How is 2-(Benzylsulfanyl)nicotinic acid (CAS: 112811-90-2) typically synthesized?

2-(Benzylsulfanyl)nicotinic acid is typically synthesized via the reaction of nicotinoyl chloride with benzyl mercaptan in the presence of a strong base like sodium hydride. The yield is around 80%, and the process involves careful control of temperature and reaction time to achieve high selectivity and purity.

What industries use 2-(Benzylsulfanyl)nicotinic acid (CAS: 112811-90-2)?

2-(Benzylsulfanyl)nicotinic acid is primarily used in the pharmaceutical industry for the synthesis of therapeutic agents. It also finds applications in the production of certain chemical sensors and in the development of materials for semiconductors. Its chemical properties make it suitable for various industrial processes requiring specific reactivity and stability characteristics.

What precautions should be taken when handling 2-(Benzylsulfanyl)nicotinic acid (CAS: 112811-90-2)?

When handling 2-(Benzylsulfanyl)nicotinic acid, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a well-ventilated area and handled in a fume hood to minimize exposure. In case of a spill, immediately clean it up using appropriate absorbent materials and dispose of them according to safety protocols. For detailed safety information, refer to the safety data sheet (SDS).