3D Mol Similar

3,5-Difluoroaniline

Iupac Name：3,5-difluoroaniline

CAS No.: 372-39-4

Molecular Weight：129.107406

Modify Date.: 2022-11-29 10:31

Introduction:

white to yellowish low melting solid

OtherSolid

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1. Names and Identifiers

: 1.1 Name; 3,5-Difluoroaniline; 1.2 Synonyms; 3,4-difluoro-phenylamine 3,5-Difluor-anilin 3,5-difluoro-aniline 3,5-Difluoroaniline(AntibacterialAntiphlogistic,WeedKiller)(C6H5F2N) 3,5-DIFLUOROBENZENAMINE 3,5-DIFLUOROBENZENEAMINE 3,5-Difluoronitroaniline 3,5-Difluorophenylamine 3,5-Fluoroaniline 5-Difluoroaniline Aniline, 3,5-difluoro- Benzenamine, 3,5-difluoro Benzenamine, 3,5-difluoro- Benzenamine,3,5-difluoro EINECS 206-752-8 MFCD00007763 NSC 81289 ZR CF EF; View all

1.3 CAS No.: 372-39-4

1.4 CID: 96595

1.5 EINECS(EC#): 206-752-8

1.6 Molecular Formula: C6H5F2N (isomer)

1.7 Inchi: InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2

1.8 InChIkey: KQOIBXZRCYFZSO-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C=C1F)F)N

1.10 Isomers Smiles: C1=C(C=C(C=C1F)F)N

2. Properties

2.1 Density: 1.289

2.1 Melting point: 37-41℃

2.1 Boiling point: 185.4 °C at 760 mmHg

2.1 Refractive index: 1,512-1,514

2.1 Flash Point: 75℃

2.1 Precise Quality: 129.03900

2.1 PSA: 26.02000

2.1 logP: 2.12820

2.1 Appearance: White to yellow Low Melting Solid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: white to yellowish low melting solid 3,5-Difluoroaniline Preparation Products And Raw materials Preparation Products

2.4 Color/Form: White to yellow

2.5 pKa: 2.57±0.10(Predicted)

2.6 Water Solubility: Slightly soluble

2.7 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Methods of Manufacturing: Add N-benzyl-3, 5-difluoroaniline (4.42 g, 0.02 mol) in a 250 mL autoclave.Methanol (50 mL), sulfuric acid (5 g), 10percent palladium on carbon (0.35 g), sealed container, H2 was replaced 2-3 times, then the pressure was charged to 3.0 MPa, and reacted at 120 ° C for 15 h.After distilling off the solvent, the reaction mixture was evaporated to dryness m.Column chromatography (PE) gave white solid 3, 5-difluoroaniline (1.8 g, 69percent).(3) 190.5g of 3, 5-difluorobromobenzene was added to a 1000.0mL autoclave, 291.7 g of 30.0percent aqueous ammonia solution and 1.44 g of cuprous oxide catalyst were further added, Heated to 120 , the reaction was stirred 6.0h, The gas phase was detected until the reaction of the raw material was complete. The crude product was extracted with 200.0 g of dichloroethane and the organic phase was distilled to obtain 109.7 g of the final product of 3, 5-difluoroaniline with purity of about 99.0percent. The total yield was 85.0percent in two steps.; View all

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21/22;R36/37/38

4.1 Safety Statements: S26;S36/37/39

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H302 + H312 + H332

4.1 RIDADR: UN 1325

4.1 Caution Statement: P280

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

372-39-4Total: 8 Synthesis Route

399-36-0 20 Suppliers

372-39-4 227 Suppliers

Literatures:
Finger et al. Journal of the American Chemical Society, 1951 , vol. 73, p. 153 Journal of the American Chemical Society, 1959 , vol. 81, p. 94,98
Yield: null

364-30-7 47 Suppliers

372-39-4 227 Suppliers

Literatures:
Finger et al. Journal of the American Chemical Society, 1951 , vol. 73, p. 153 Journal of the American Chemical Society, 1959 , vol. 81, p. 94,98
Yield: null

372-38-3 174 Suppliers

372-39-4 227 Suppliers

Literatures:
Shtark, A. A.; Chuikova, T. V.; Selivanova, G. A.; Shteingarts, V. D. Journal of Organic Chemistry USSR (English Translation), 1987 , vol. 23, p. 2271 - 2276 Zhurnal Organicheskoi Khimii, 1987 , vol. 23, # 12 p. 2574 - 2580
Yield: null

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8. Precursor and Product

precursor:

2265-94-3

1634-04-4

399-36-0

109-86-4

364-30-7

404-12-6

372-38-3

13527-91-8

product :

5509-65-9

140480-89-3

311346-69-7

2613-33-4

1542-34-3

3743-91-7

319-88-0

455-40-3

470458-51-6

315-14-0

203302-95-8

2367-76-2

1435-43-4

372-38-3

420787-26-4

461-96-1

126674-93-9

99389-26-1

126674-77-9

1022091-49-1

2106-40-3

379228-33-8

791594-33-7

379228-57-6

119284-05-8

View all

9. Other Information

9.0 Storage Conditions: Add N-benzyl-3, 5-difluoroaniline (4.42 g, 0.02 mol) in a 250 mL autoclave.Methanol (50 mL), sulfuric acid (5 g), 10percent palladium on carbon (0.35 g), sealed container, H2 was replaced 2-3 times, then the pressure was charged to 3.0 MPa, and reacted at 120 ° C for 15 h.After distilling off the solvent, the reaction mixture was evaporated to dryness m.Column chromatography (PE) gave white solid 3, 5-difluoroaniline (1.8 g, 69percent).(3) 190.5g of 3, 5-difluorobromobenzene was added to a 1000.0mL autoclave, 291.7 g of 30.0percent aqueous ammonia solution and 1.44 g of cuprous oxide catalyst were further added, Heated to 120 , the reaction was stirred 6.0h, The gas phase was detected until the reaction of the raw material was complete. The crude product was extracted with 200.0 g of dichloroethane and the organic phase was distilled to obtain 109.7 g of the final product of 3, 5-difluoroaniline with purity of about 99.0percent. The total yield was 85.0percent in two steps.; View all

9.1 Mesh Entry Terms: 3,5-difluoroaniline

9.2 Manufacturing Info: Pesticide, fertilizer, and other agricultural chemical manufacturing|Benzenamine, 3,5-difluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

10. Computational chemical data

Molecular Weight: 129.107406g/mol
Molecular Formula: C₆H₅F₂N
Compound Is Canonicalized: True
XLogP3-AA: 1.4
Exact Mass: 129.03900549
Monoisotopic Mass: 129.03900549
Complexity: 87.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 26
Heavy Atom Count: 9
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: AAADcYBiAYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAQAAAACAiBEAgwwIBAAACAACRCQACCAAAgAgAAiAAAZIgIICKAkZGAIABgkAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What is the synthesis method of 3,5-Difluoroaniline? Jul 04 2023
Introduction 3,5-Difluoroaniline is a white solid with a melting point of 39-40℃ and a boiling point of 81-82℃. It belongs to the aromatic amine class of compounds and has two fluorine atoms substit..

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3,5-Difluoroaniline CAS 372-39-4

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