3D Mol Similar

3-Fluoropyridine

: Iupac Name：3-fluoropyridine; CAS No.: 372-47-4; Molecular Weight：97.092; Modify Date.: 2022-11-29 10:31; Introduction:
Used as medicine and pesticide intermediate
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1. Names and Identifiers

: 1.1 Name; 3-Fluoropyridine; 1.2 Synonyms; 3-Fluoroypyridine NSC 5078 Pyridine, 3-fluoro-

1.3 CAS No.: 372-47-4

1.4 CID: 67794

1.5 EINECS(EC#): 206-755-4

1.6 Molecular Formula: C5H4FN (isomer)

1.7 Inchi: InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H

1.8 InChIkey: CELKOWQJPVJKIL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CN=C1)F

1.10 Isomers Smiles: C1=CC(=CN=C1)F

2. Properties

2.1 Density: 1.13

2.1 Melting point: 251-254°C (dec.)

2.1 Boiling point: 107-108℃

2.1 Refractive index: 1.472-1.474

2.1 Flash Point: 13℃

2.1 Precise Quality: 97.03280

2.1 PSA: 12.89000

2.1 logP: 1.22070

2.1 Appearance: Clear yellow Liquid

2.2 Storage: Flammables area

2.3 Chemical Properties: CLEAR YELLOW LIQUID 3-Fluoropyridine Preparation Products And Raw materials Preparation Products

2.4 Color/Form: Clear yellow

2.5 pKa: pK1:2.97(＋1) (25°C)

2.6 Water Solubility: Soluble

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

2.8 StorageTemp: Flammables area

3. Safety and Handling

3.1 Hazard Codes: F

3.1 Risk Statements: R11;R20/21/22;R36/37/38

3.1 Safety Statements: S16;S26;S36/37/39

3.1 Packing Group: II

3.1 Hazard Class: 3

3.1 Hazard Declaration: H225-H315-H319-H335

3.1 RIDADR: UN 1993 3

3.1 Caution Statement: P210-P261-P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : parameter in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : liquid film

Mass

6. Synthesis Route

372-47-4Total: 27 Synthesis Route

393-53-3 126 Suppliers

372-47-4 223 Suppliers

Literatures:
Lu, Pengfel; Sanchez, Carolina; Cornella, Josep; Larrosa, Igor Organic Letters, 2009 , vol. 11, # 24 p. 5710 - 5713
Yield: ~99%

462-08-8 181 Suppliers

372-47-4 223 Suppliers

Literatures:
Yoneda; Fukuhara Tetrahedron, 1996 , vol. 52, # 1 p. 23 - 36
Yield: ~94%

109-00-2 307 Suppliers

372-47-4 223 Suppliers

Literatures:
PRESIDENT AND FELLOWS OF HARVARD COLLEGE; RITTER, Tobias; TANG, Pingping Patent: WO2012/142162 A2, 2012 ; Location in patent: Page/Page column 24 ;
Yield: ~84%

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7. Precursor and Product

precursor:

851179-02-7

2875-18-5

462-08-8

109-00-2

1692-25-7

695-37-4

700-16-3

96-22-0

40273-45-8

514797-99-0

107658-27-5

2546-52-3

75-73-0

110-86-1

626-55-1

248255-70-1

89402-43-7

393-53-3

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product :

67980-77-2

40273-45-8

152126-32-4

272-52-6

402-66-4

244-63-3

860296-24-8

87674-20-2

87674-21-3

85386-84-1

860296-21-5

860296-20-4

695-37-4

107504-08-5

2546-56-7

458532-97-3

691885-73-1

17282-04-1

312904-99-7

22282-75-3

1547-29-1

903592-75-6

97509-75-6

393-53-3

769-54-0

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8. Computational chemical data

Molecular Weight: 97.092g/mol
Molecular Formula: C₅H₄FN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 97.032777294
Monoisotopic Mass: 97.032777294
Complexity: 56
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 12.9
Heavy Atom Count: 7
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: AAADcYBiAQAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQAAAAAACADBEgw8gJIIEACgADBnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9. Question & Answer

What are the properties and applications of 3-Fluoropyridine? Jul 08 2023
3-Fluoropyridine, also known as 3-Fluoropyridine, is a yellow transparent liquid at room temperature and pressure. It is a fluorinated pyridine compound with significant alkalinity. 3-Fluoropyridine i..

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