3D Mol Similar

Ethyl bromodifluoroacetate

: Iupac Name：ethyl 2-bromo-2,2-difluoroacetate; CAS No.: 667-27-6; Molecular Weight：202.982106; Modify Date.: 2022-11-11 20:35; Introduction: Ethyl bromodifluoroacetate is usually used in the preparation of substituted ethyl 2′-pyridyldifluoroacetates,4-alkoxymethyl- and 4-aryloxymethyl-3,3-difluoropiperidines,α,α-difluoro-β-lactams,mono- and difluoromethylated phenanthridine derivatives. View more+

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1. Names and Identifiers

: 1.1 Name; Ethyl bromodifluoroacetate; 1.2 Synonyms; 2-Bromo-2,2-difluoro-1-ethoxyethan-1-one, 2-Bromo-2,2-difluoro-1-ethoxy-1-oxoethane 2-Bromo-2,2-difluoroacetic acid ethyl ester Acetic acid, 2-bromo-2,2-difluoro-, ethyl ester Acetic acid, bromodifluoro-, ethyl ester BROMODIFLUOROACETIC ACID ETHYL ESTER Difluorobromoacetic acid ethyl ester Ethyl 2,2-Difluoro-2-Bromoac Ethyl 2-bromo-2,2-difluoroacetate Ethyl bromodifluoroa Ethyl difluorobromoacetate; View all

1.3 CAS No.: 667-27-6

1.4 CID: 69585

1.5 EINECS(EC#): 211-567-0

1.6 Molecular Formula: C4H5BrF2O2 (isomer)

1.7 Inchi: InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

1.8 InChIkey: IRSJDVYTJUCXRV-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 1.583

2.1 Boiling point: 112℃

2.1 Refractive index: 1.386-1.388

2.1 Flash Point: 21℃

2.1 Precise Quality: 201.94400

2.1 PSA: 26.30000

2.1 logP: 1.53720

2.1 Solubility: Soluble in most organic solvents.

2.2 Appearance: Transparent liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: clear colorless to slightly yellow liquid

2.5 Color/Form: Clear colorless to slightly yellow

2.6 Water Solubility: Soluble in most organic solvents.

2.7 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Usage: Ethyl bromodifluoroacetate is usually used in the preparation of substituted ethyl 2′-pyridyldifluoroacetates,4-alkoxymethyl- and 4-aryloxymethyl-3,3-difluoropiperidines,α,α-difluoro-β-lactams,mono- and difluoromethylated phenanthridine derivatives.

4. Safety and Handling

4.1 Hazard Codes: C

4.1 Risk Statements: R10;R34

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

4.1 Packing Group: II

4.1 Hazard Class: 3

4.1 RIDADR: UN 2924

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?C,F,Xi
Risk Statements: 10-34-36
R10:Flammable.?
R34:Causes burns.?
R36:Irritating to eyes.
Safety Statements: 26-36/37/39-45-16-27
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S16:Keep away from sources of ignition.?
S27:Take off immediately all contaminated clothing.
RIDADR: UN 2924 3/PG 2
WGK Germany: 3
Hazard Note: Irritant/Flammable
HazardClass: 3
PackingGroup: II
Wear appropriate NIOSH/MSHA- approved respirator, chemical resistant gloves, safety goggles and other protective clothing.
Do not breathe vapor.
Have safety shower and eye wash available. Use only in a chemical fume hood.
Do not get in eyes, on skin, on clothing.
Keep container closed. Store in a cool dry place.
Wash thoroughly after handling.; View all

4.2 Specification: Chemical Stability: Stable under normal temperatures and pressures.
Conditions to Avoid: Incompatible materials, ignition sources.
Incompatibilities with Other Materials Strong oxidizing agents, strong reducing agents, strong bases.
Hazardous Decomposition Products Carbon monoxide, carbon dioxide, hydrogen fluoride gas, hydrogen bromide, bromine, fluorine.
Hazardous Polymerization Has not been reported.

4.3 Toxicity: ?Ethyl bromodifluoroacetate (CAS NO.667-27-6) is Harmful if swallowed, inhaled or absorbed through skin. Vapor or mist is irritating to the eyes, mucous membranes and upper respiratory tract. To the best of our knowledge, the chemical, physical and toxicological properties of Ethyl bromodifluoroacetate (CAS NO.667-27-6) have not been thoroughly investigated.
RTECS#: CAS# 667-27-6: None listed
LD50/LC50: RTECS: Not available.
Carcinogenicity: Ethyl bromodifluoroacetate - Not listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.
Other: The toxicological properties have not been fully investigated.
?

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin corrosion, Category 1B

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
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.
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.
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

6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

7. Synthesis Route

667-27-6Total: 10 Synthesis Route

679-70-9

667-27-6 205 Suppliers

Literatures:
Bulletin of the Chemical Society of Japan, , vol. 35, p. 532 - 535
Yield: null

558-57-6 27 Suppliers

667-27-6 205 Suppliers

Literatures:
US2003/32836 A1, ;
Yield: null

3470-67-5

667-27-6 205 Suppliers

Literatures:
US2003/32836 A1, ;
Yield: null

View all

8. Precursor and Product

precursor:

64-17-5

679-70-9

1246615-87-1

333744-42-6

380859-96-1

354-51-8

101068-09-1

430-85-3

558-57-6

3470-67-5

product :

294181-95-6

1412175-17-7

428-97-7

205865-67-4

212311-55-2

353-79-7

2248-46-6

7648-30-8

915402-35-6

1032273-54-3

135334-14-4

454-31-9

87189-16-0

109522-62-5

267876-28-8

1150164-80-9

354-08-5

807368-70-3

101068-11-5

77199-09-8

21249-93-4

View all

9. Other Information

9.0 Usage: Ethyl bromodifluoroacetate, is used for the treatment of the Reformat sky reagent with aldehydes and ketones affords 2,2-difluoro-3-hydroxy esters. It is also used in the analysis of reagent purity through IR, NMR.

10. Computational chemical data

Molecular Weight: 202.982106g/mol
Molecular Formula: C₄H₅BrF₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 201.94410
Monoisotopic Mass: 201.94410
Complexity: 115
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 26.3
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: AAADcYBgMYAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwBAAAABAACggBICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

How to Prepare Ethyl Bromodifluoroacetate? Dec 14 2020
Background and Overview[1] Ethyl bromodifluoroacetate is an intermediate for the synthesis of pharmaceuticals and high-energy materials, such as the intermediate for the anti-tumor drug gemcitabine. P..

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