Propanoic acid, 2-bromo-2-methyl-, ethyl ester
Basic information
- CAS
600-00-0- Standard SMILES
CCOC(=O)C(C)(C)Br- InChIKey
IOLQWGVDEFWYNP-UHFFFAOYSA-N- Molecular formula
- C6H11BrO2
- Average molar mass
- 195.05 g/mol
- Monoisotopic mass
- 193.99424169
Names & identifiers
- Preferred name
- Propanoic acid, 2-bromo-2-methyl-, ethyl ester
- IUPAC
- ethyl 2-bromo-2-methylpropanoate
- English name
- Ethyl 2-bromoisobutyrate
- Molecular formula
- C6H11BrO2
- Molecular weight
- 195.05
Names & synonyms
Ethyl 2-bromoisobutyrate600-00-0Ethyl 2-bromo-2-methylpropionatePropanoic acid, 2-bromo-2-methyl-, ethyl esterNSC 94652-Bromo-2-methylpropanoic acid, ethyl esterNSC 402034alpha-Bromoisobutyric acid, ethyl esterEthyl alpha-bromo-alpha-methylpropionateCCRIS 6546EINECS 209-980-6Propionic acid, 2-bromo-2-methyl-, ethyl ester
Show more names
Ethyl 2-bromo-2-methylpropanoateEthyl α-bromoisobutyrate2-BROMO-2-METHYLPROPIONIC ACID ETHYL ESTERα-bromoisobutyrateETHYL A-BROMOISOBUTYRATEEthyl α-broMo-Ethyl-2-bromo-2-weather sensors sixEthyl dimethylacetate
DTXSID4060523EC 209-980-6RefChem:869188Ethyl alphabromoisobutyrateEthyl 2bromo2methylpropanoateEthyl 2bromo2methylpropionateDTXCID60427392Bromoisobutyric acid ethyl ester
Database identifiers
- CAS
600-00-0- PubChem CID
- 11745
- DTXSID
DTXSID4060523- UNII
- 5H4TN4F3C4
- EC Number
- 209-980-6
- Nikkaji
- J96.543J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Esters
SpringerMaterials PropertiesBoiling point
Vapor Pressure2.61 [mmHg]
Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Boiling point
- 65 · 65-67 °C11 mm Hg(lit.)
- Density
- 1.329 g/mL · 1.329 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.444(lit.)
- Flash point
- 140 °F · 140 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to light yellow
- Water Solubility
- Soluble in alcohol, ether. Insoluble in water.
- BRN
- 1098947 · 1098947
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (97.5%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P303+P361+P353, P305+P354+P338, P317, P318, P321, P330, P333+P317, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 81 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 04-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13603
Ethyl 2-bromo-2-methylpropionate: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin and severe eye irritant (may cause eye injury); May cause skin sensitization; Possible mutagen by oral exposure; [ECHA REACH Registrations] An irritant that may cause serious eye injury; A lachrymator; Harmful by ingestion; [Sigma-Aldrich MSDS] See Ethyl 2-bromopropionate.
Hazard Classes and CategoriesFlam. Liq. 3 (97.5%)
Toxicology
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Safety data
- F
- 19
Chemistry & industry
Uses & manufacturing
UsesUsed to make fine and large scale chemicals and pharmaceuticals; [ECHA REACH Registrations]
General Manufacturing InformationPropanoic acid, 2-bromo-2-methyl-, ethyl ester: ACTIVE
Applications
DescriptionEthyl 2-bromoisobutyrate is an organic compound used in organic synthesis as a catalyst or starting material. The compound has a strong halogen group and can undergo multiple reactions, making it useful in various chemical reactions. One application of this compound is synthesizing cationic polymers for antibacterial peptide mimicry. These polymers showed promising antimicrobial activity against various strains of bacteria.
UsesEthyl 2-bromoisobutyrate is used as an Atom Transfer Radical Polymerization (ATRP) initiator that will generate a polymer with an ethyl end group.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
851 records
Compound notes
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