Ethyl 3-bromopropionate
Basic information
- CAS
539-74-2- Standard SMILES
CCOC(=O)CCBr- InChIKey
FQTIYMRSUOADDK-UHFFFAOYSA-N- Molecular formula
- C5H9BrO2
- Average molar mass
- 181.03 g/mol
- Monoisotopic mass
- 179.97859163
Names & identifiers
- Preferred name
- Ethyl 3-bromopropionate
- IUPAC
- ethyl 3-bromopropanoate
- English name
- Ethyl 3-bromopropionate
- Molecular formula
- C5H9BrO2
- Molecular weight
- 181.03
Names & synonyms
Ethyl 3-bromopropanoateEthyl 3-bromopropionatePropanoic acid, 3-bromo-, ethyl esterUNII-9B28G9S1JVCCRIS 9051EINECS 208-724-0NSC 218129B28G9S1JVDTXSID9060235AI3-30431NSC-218122-Ethoxycarbonylethyl bromide
Show more names
Propionic acid, 3-bromo-, ethyl ester3-ethyl broMide3-broMo-propanoateEthyl 3-bromopropionEthyl-bromopropionate*Tramadol Impurity 11Ethyl3-BromopropanoateEthyl Acetate Impurity 9
3-BROMOPROPANOIC ACID ETHYL ESTERFQTIYMRSUOADDK-UHFFFAOYSA-ethyl 3bromopropanoateEthyl betabromopropionateRefChem:138682DTXCID8041531betaBromopropionic acid ethyl esterPropanoic acid, 3bromo, ethyl ester
Database identifiers
- CAS
539-74-2- PubChem CID
- 68320
- DTXSID
DTXSID9060235- UNII
- 9B28G9S1JV
- EC Number
- 208-724-0
- Nikkaji
- J101.898A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72.8
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Esters
SpringerMaterials PropertiesOptical coefficient
Physical DescriptionLiquid with a pungent odor; Yellows on light exposure; [Merck Index] Colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 184 · 184-186 °C(Solv: water (7732-18-5))
- Boiling point
- 135 · 135-136 °C/50 mmHg (lit.)
- Density
- 1.412 g/mL · 1.412 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.452(lit.)
- Flash point
- 175 °F · 175 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 2 O: · H2O: soluble
- form
- Liquid
- color
- Clear colorless to pale yellow
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
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H227: Combustible liquid [Warning Flammable liquids]
Hazard information
Regulatory InformationChemical: Propanoic acid, 3-bromo-, ethyl ester
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Methyl dichloroacetate. See Ethyl 2-bromopropionate.
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Flammable liquids - Category 4
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29159000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-bromo-, ethyl ester: ACTIVE
Applications
UsesEthyl 3-bromopropionate was used in the preparation of (3,4-dimethoxyphenyl)-5-oxopentanoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
289 records
Compound notes
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