Encyclopedia / Organic Intermediate / Pharmaceutical Intermediates

2-Benzylpyridine

CAS：101-82-6
MW:169.22244
MF：C12H11N

2-Benzylpyridine is a benzylpyridine with antifungal properties. 2-Benzylpyridine is also used as a chromogenic reagent for micro determination of Molybednum. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Benzylpyridine

1.2 Synonyms: 2-(phenylmethyl)-pyridin; 2-(PHENYLMETHYL)PYRIDINE; 2-benzyl-pyridin; 2-PHENYLPYRIDYLMETHANE; AKOS BBS-00004383; CDD 3529; NSC 241072; NSC 4033; PHENYL-2-PYRIDYLMETHANE; Pyridine, 2-(phenylmethyl)-; Pyridine, 2-benzyl-;

1.3 CAS No.: 101-82-6

1.4 CID: 7581

1.5 EINECS: 202-979-1

1.6 Molecular Formula: C12H11N

1.7 Inchi: InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2

1.8 InChkey: PCFUWBOSXMKGIP-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)CC2=CC=CC=N2

1.10 Isomers Smiles: C1=CC=C(C=C1)CC2=CC=CC=N2

2. Properties

2.1 Appearance: clear dark brown liquid.

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear yellow to brown liquid

2.4 Color/Form: yellow

2.5 pKa: 5.13(at 25℃)

2.6 Water Solubility: insoluble

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Description: 2-Benzylpyridine (CAS 101-82-6) is a chemical compound with the molecular formula C12H11N. It appears as a colorless to pale yellow liquid with a strong odor. The basic structure of 2-Benzylpyridine consists of a pyridine ring with a benzyl group attached to it. It has a solubility of 0.8 g/L in water, indicating low solubility. The physical properties of 2-Benzylpyridine include a boiling point of 256-258°C and a density of 1.05 g/mL.

Applicable Fields
2-Benzylpyridine is used in various fields for different purposes.

Pharmaceutical Industry: In the pharmaceutical industry, 2-Benzylpyridine is used as an intermediate in the synthesis of various drugs. It serves as a building block for the production of pharmaceutical compounds with diverse therapeutic applications.

Chemical Synthesis: 2-Benzylpyridine is also utilized in chemical synthesis for the preparation of other organic compounds. It can be used as a starting material or as a reagent in various reactions to obtain desired products.

Storage Conditions
The storage conditions for 2-Benzylpyridine should include keeping it in a cool and dry place, away from direct sunlight.

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3.2 Purification Methods: Dry it with NaOH for several days, then distil it from CaO under reduced pressure, and redistil the middle fraction. [Beilstein 20/7 V 556.] 2-BenzylpyridineSupplier

3.3 Usage: 2-Benzylpyridine is a benzylpyridine with antifungal properties. 2-Benzylpyridine is also used as a chromogenic reagent for micro determination of Molybednum.

4. Safety and Handling

4.1 Safety Profile: Moderately toxic by subcutaneousroute. When heated to decomposition it emits toxicvapors of NOx.

4.2 Toxicity: LD50 scu-mus: 1500 mg/kg AEPPAE 227,129,55

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

101-82-6Total: 88 Synthesis Route

91-02-1 48 Suppliers

101-82-6 41 Suppliers

832-81-5 12 Suppliers

101-82-6 41 Suppliers

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8. Precursor and Product

precursor:

832-81-5

100-58-3

109-04-6

109-09-1

91-02-1

5005-36-7

109-06-8

product:

98-98-6

86-21-5

1151-97-9

20531-86-6

32838-55-4

620-87-1

91-02-1

57963-09-4

58498-11-6

54886-89-4

9. Computed Properties

Molecular Weight：169.22244g/mol
Molecular Formula：C₁₂H₁₁N
Compound Is Canonicalized：True
Exact Mass：2.8
XLogP3-AA：169.089149355
Monoisotopic Mass：169.089149355
Complexity：138
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：12.9
Heavy Atom Count：：13
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAAAAAAADAjBHgQ8gJIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 2-Benzylpyridine is used in organic synthesis.

11. Toltal 37 Suppliers View more

Hangzhou ZeErRui Chemical Co., Ltd.

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Dayang Chem (Hangzhou) Co., Ltd.

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Hangzhou J&H Chemical Co., Ltd.

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Shanghai Hope Chem Co., Ltd.

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SHANGHAI HANHONG CHEMICAL CO.,LTD.

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12. Realated Product Infomation