3D Mol Similar

Ethyl 4-bromobutyrate

Iupac Name：ethyl 4-bromobutanoate

CAS No.: 2969-81-5

Molecular Weight：195.056

Modify Date.: 2022-11-07 01:14

Introduction: A versatile building block and synthesis reagent View more+

Request For Quotation

1. Names and Identifiers

1.1 Name: Ethyl 4-bromobutyrate
1.2 Synonyms: 1-Bromo-3-(carboethoxy)propane 3-(Ethoxycarbonyl)propyl bromide 4-Bromobutanoic acid ethyl ester 4-Bromobutanoic acid, ethyl ester 4-Bromobutyric Acid Ethyl Ester BrCH2CH2CH2C(O)OC2H5 Butanoic acid, 4-bromo-, ethyl ester Butyric acid, 4-bromo-, ethyl ester Ethyl 4-bromobutanoate ETHYL 4-BROMO-N-BUTYRATE Ethyl gamma-bromobutyrate ETHYL GAMMA-BROMO-N-BUTYRATE Ethyl γ-bromobutyrate NSC 133462 γ-Bromobutyric acid ethyl ester

1.3 CAS No.: 2969-81-5

1.4 CID: 76300

1.5 EINECS(EC#): 221-005-6

1.6 Molecular Formula: C6H11BrO2 (isomer)

1.7 Inchi: InChI=1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3

1.8 InChkey: XBPOBCXHALHJFP-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)CCCBr

1.10 Isomers Smiles: CCOC(=O)CCCBr

2. Properties

2.1 Density: 1.363

2.1 Melting point: 98-100 °C

2.1 Boiling point: 80-82℃ (10 mmHg)

2.1 Refractive index: 1.4549-1.4569

2.1 Flash Point: 90℃

2.1 Precise Quality: 193.99400

2.1 PSA: 26.30000

2.1 logP: 1.72460

2.1 Appearance: slightly yellow liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear colorless to yellow liquid

2.4 Color/Form: Clear colorless to yellow

2.5 Water Solubility: immiscible

2.6 Stability: Stable under normal temperatures and pressures.

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 Usage: A versatile building block and synthesis reagent

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R22;R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Packing Group: I; II

4.1 Hazard Class: 6.1

4.1 RIDADR: UN 2929

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?Xi,?Xn
Risk Statements: 36/37/38-22?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: 2929
WGK Germany of Ethyl 4-bromobutyrate (CAS NO.2969-81-5): 3

4.2 Specification: ?Ethyl 4-bromobutyrate (CAS NO.2969-81-5), its Synonyms are Butanoic acid, 4-bromo-, ethyl ester (9CI) ; 4-Bromobutanoic acid, ethyl ester ; Ethyl gamma-bromobutyrate . It is clear colorless to yellow liquid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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	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+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

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

2969-81-5Total: 1 Synthesis Route

36847-51-5 31 Suppliers

2969-81-5 183 Suppliers

4606-07-9 52 Suppliers

105-54-4 128 Suppliers

Literatures:
Journal of Chemical Research, Miniprint, , # 11 p. 2401 - 2416
Yield: null

8. Other Information

8.0 Usage: Ethyl 4-bromobutyrate is used as a building block for the preparation of firefly luciferase inhibitor-conjucated peptide derivatives. It finds application in the synthesis of poly(2,6,-dimethyl-1,4-phehylene oxide) and thieno(2,3-b)-azepin-4-ones.

9. Computational chemical data

Molecular Weight: 195.056g/mol
Molecular Formula: C₆H₁₁BrO₂
Compound Is Canonicalized: True
XLogP3-AA: 1.5
Exact Mass: 193.99424
Monoisotopic Mass: 193.99424
Complexity: 83.1
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
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: AAADccBgMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAABSACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAACAAABAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Recommended Suppliers

Global179SuppliersView all >>

Wuhan Fortuna Chemical Co., Ltd. Diamond member

10YRS

Products:API,fine chemical&its intermediates,biological chemistry
Tel:0086-27-59207850
Email:info@fortunachem.com

Factory supply Ethyl 4-bromobutyrate CAS 2969-81-5 with fast delivery

Purity:99%Packing: 200kg/bag FOB
Price: 10 USD/kg
Time: 2023/05/31

Inquire

Hubei Jiutian Bio-medical Technology Co., Ltd Diamond member

4YRS

Products:electronic chemicals; pharmaceutical intermediates;pesticide intermediates;ultraviolet absorbent; food additives
Tel:86-173-54350817
Email:Ryan@jiutian-bio.com

Ethyl 4-bromobutyrate 2969-81-5 high purity low price hot sell in stock