Basic information
- CAS
2969-81-5- Standard SMILES
CCOC(=O)CCCBr- InChIKey
XBPOBCXHALHJFP-UHFFFAOYSA-N- Molecular formula
- C6H11BrO2
- Average molar mass
- 195.05 g/mol
- Monoisotopic mass
- 193.99424169
Names & identifiers
- Preferred name
- Ethyl 4-bromobutyrate
- IUPAC
- ethyl 4-bromobutanoate
- English name
- Ethyl 4-bromobutyrate
- Molecular formula
- C6H11BrO2
- Molecular weight
- 195.05
Names & synonyms
Ethyl 4-bromobutyrate2969-81-5Butanoic acid, 4-bromo-, ethyl esterEINECS 221-005-6NSC 133462AI3-36601DTXSID80183845RefChem:595356DTXCID20106336Butanoic acid, 4bromo, ethyl esterButanoic acid, 4bromo, ethyl ester (9CI)Butanoic acid, 4-bromo-, ethyl ester (9CI)
Show more names
4- broMobutanoate4-Bromobutanoic acid, ethyl ester4- broMo ethyl4-bromohexanoate4-BromobutylesterEthyl 4-broMobutyrEthl 4-broMobutyrate
221-005-6Ethyl 4-bromobutanoate4-Bromobutyric Acid Ethyl EsterMFCD00000259ethyl4-bromobutyrate4-Bromo-butyric acid ethyl esterBrCH2CH2CH2C(O)OC2H54-bromobutanoic acid ethyl ester
Database identifiers
- CAS
2969-81-5- PubChem CID
- 76300
- DTXSID
DTXSID80183845- UNII
- EZ8TY5JSD5
- EC Number
- 221-005-6
- Nikkaji
- J26.260I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Esters
SpringerMaterials PropertiesOptical coefficient
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 98 · 98-100 °C
- Boiling point
- 80 · 80-82 °C/10 mmHg (lit.)
- Density
- 1.363 g/mL · 1.363 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.456(lit.)
- Flash point
- 195 °F · 195 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Sparingly)
- form
- Liquid
- Specific Gravity
- 1.363 · 1.363
- color
- Clear colorless to yellow
- Water Solubility
- immiscible
- BRN
- 1749700 · 1749700
- InChI
- 1S/C6H11BrO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
- InChIKey
- XBPOBCXHALHJFP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCCBr
- CAS DataBase Reference
- 2969 · 2969-81-5(CAS DataBase Reference)
- FDA UNII
- 8 TY5JSD5 · EZ8TY5JSD5
- NIST Chemistry Reference
- 4 · Ethyl 4-bromobutyrate(2969-81-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- HS Code
- 2915900090 · 2915900090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 171 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 4-bromo-, ethyl ester
Status: Active Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23781
ETHYL 4-BROMOBUTYRATE: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Methyl dichloroacetate.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2915900090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
DescriptionEthyl 4-bromobutyrate is a colourless volatile liquid organic or biological reagent. It is used in organic synthesis to prepare 4-bromobutyl ester, 4-bromobutyl amide and 4-bromobutyl ether. It is also used in the synthesis of poly(2,6-dimethyl-1,4-epoxyphenyl ether) and isotopic thieno[2,3-b]azepin-4-one thieno[2,3-b]-azepin-4-one with antitumour activity. In the biological field, it has been used in enzyme-linked immunosorbent assays for zilpaterol.
UsesA versatile building block and synthesis reagent
UsesEthyl 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.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
797 records
Compound notes
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