3D Mol Similar

Ethyl difluoroacetate

: Iupac Name：ethyl 2,2-difluoroacetate; CAS No.: 454-31-9; Molecular Weight：124.086046; Modify Date.: 2022-11-08 17:21; Introduction: Pharmaceutical intermediates, solvents, etc. View more+

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1. Names and Identifiers

: 1.1 Name; Ethyl difluoroacetate; 1.2 Synonyms; 2,2-Difluoroacetic acid ethyl ester Acetic acid, 2,2-difluoro-, ethyl ester Acetic acid, difluoro-, ethyl ester AKOS B020251 ART-CHEM-BB B020251 DIFLUOROACETIC ACID ETHYL ESTER difluoro-aceticaciethylester Ethyl 2,2-difluoroacetate ETHYL DIFLUOROACETATE ETHYL DIFLUOROACETIC ACID α,α-Difluoroacetic acid ethyl ester; View all

1.3 CAS No.: 454-31-9

1.4 CID: 9961

1.5 EINECS(EC#): 207-223-4

1.6 Molecular Formula: C4H6F2O2 (isomer)

1.7 Inchi: InChI=1S/C4H6F2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3

1.8 InChIkey: GZKHDVAKKLTJPO-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)C(F)F

1.10 Isomers Smiles: CCOC(=O)C(F)F

2. Properties

2.1 Density: 1.242

2.1 Boiling point: 97℃

2.1 Refractive index: 1.3465-1.3485

2.1 Flash Point: 25℃

2.1 Precise Quality: 124.03400

2.1 PSA: 26.30000

2.1 logP: 0.81460

2.1 Appearance: Colorless to light brown clear liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear colorless liquid Ethyl difluoroacetateSupplier

2.4 Color/Form: Clear colorless

2.5 Water Solubility: Slightly soluble in water

3. Safety and Handling

3.1 Hazard Codes: C

3.1 Risk Statements: R10;R34

3.1 Safety Statements: S16;S26;S36/37/39;S45

3.1 Packing Group: III

3.1 Hazard Class: 3

3.1 RIDADR: UN 2924

3.1 WGK Germany: 3

3.1 Safety: Safety Information of Aceticacid, 2,2-difluoro-, ethyl ester (CAS NO.454-31-9):
Hazard Codes: C,F,T,Xi
Risk Statements: 34-10
10: Flammable
34: Causes burns
Safety Statements: 45-36/37/39-26-16-27
16: Keep away from sources of ignition - No smoking
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27: Take off immediately all contaminated clothing
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR: 1992
Hazard Note: Flammable
HazardClass: 3
PackingGroup: III; View all

3.2 Specification: Aceticacid, 2,2-difluoro-, ethyl ester , its CAS NO. is 454-31-9, the synonyms are Ethyl difluoroacetate ; and Acetic acid, difluoro-, ethyl ester .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin corrosion, Category 1B

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H314 Causes severe skin burns and eye damage H318 Causes serious eye damage H411 Toxic to aquatic life with long lasting effects
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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P273 Avoid release to the environment.
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. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P391 Collect spillage.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : parameter in DMSO-d6

IR : liquid film

Mass

6. Synthesis Route

454-31-9Total: 18 Synthesis Route

64-67-5 56 Suppliers

454-31-9 186 Suppliers

Literatures:
Henne et al. Journal of the American Chemical Society, 1947 , vol. 69, p. 1819
Yield: null

667-27-6 205 Suppliers

454-31-9 186 Suppliers

Literatures:
CENTRAL GLASS COMPANY, LIMITED Patent: US2011/15431 A1, 2011 ; Location in patent: Page/Page column 26 ;
Yield: ~92%

535-15-9 14 Suppliers

454-31-9 186 Suppliers

Literatures:
RHODIA OPERATIONS; Buisine, Olivier Patent: US2013/131375 A1, 2013 ; Location in patent: Paragraph 0101; 0102; 0103; 0104; 0105 ;
Yield: ~21%

View all

7. Precursor and Product

precursor:

64-17-5

186581-53-3

205865-67-4

512-51-6

7648-30-8

141-52-6

557-99-3

381-73-7

383-62-0

592-76-7

140-88-5

383-63-1

17976-35-1

2925-22-6

64-67-5

667-27-6

535-15-9

359-12-6

780-25-6

View all

product :

148992-43-2

352-24-9

321-78-8

684-46-8

141-78-6

109-94-4

74-84-0

395-01-7

459-72-3

431-05-0

705-09-9

381-73-7

111423-29-1

129922-58-3

189347-40-8

372-31-6

1261289-79-5

80459-00-3

383-63-1

359-38-6

62679-61-2

359-13-7

149894-28-0

170570-77-1

View all

8. Other Information

8.0 Usage: Ethyl difluoroacetate is used in pharmaceutical intermediates, acrylization oxidation and halogenating reaction of catalyst. Also ethyl difluoroacetate is used in preparing pyrrazolo-pyrimidine derivatives.

9. Computational chemical data

Molecular Weight: 124.086046g/mol
Molecular Formula: C₄H₆F₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 124.03358575
Monoisotopic Mass: 124.03358575
Complexity: 82.1
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 26.3
Heavy Atom Count: 8
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: AAADcYBgMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAAAACggBICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

How can Ethyl difluoroacetate be synthesized efficiently? Dec 19 2020
Ethyl difluoroacetate is an important organic intermediate used in the fields of medicine, pesticides, and organic synthesis. There are numerous downstream pharmaceutical products of Ethyl difluoroace..

11. Recommended Suppliers

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Ethyl difluoroacetate

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ethyl difluoroacetate