Ethyl 3-bromopropionate (HCID 68320)

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 Å²
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
Water Solubility: Soluble in water, alcohol, chloroform, benzene.
Sensitive: Light Sensitive
BRN: 1700933 · 1700933
Dielectric constant: 9.4 · 9.4(20.0℃)
InChI: 1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
InChIKey: FQTIYMRSUOADDK-UHFFFAOYSA-N
SMILES: CCOC(=O)CCBr
CAS DataBase Reference: 539 · 539-74-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 B28G9S1JV · 9B28G9S1JV
NIST Chemistry Reference: 3 · Propanoic acid, 3-bromo-, ethyl ester(539-74-2)
EPA Substance Registry System: 3 · Propanoic acid, 3-bromo-, ethyl ester (539-74-2)
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
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29159000 · 29159000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 2 items

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: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

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

1-Piperidinepropionic acid 3-(4-Phenyl-piperazin-1-yl)-propionic acid 3-(4-Benzyl-piperazin-1-yl)-propionic acid Ethyl-beta-iodopropionate 1-(3-(pyrrolidin-1-yl)propyl)hydrazine 4-BroMo-2-Methylbutan-2-ol 1-Methyl-4-oxopiperidin-3-carboxylic acid ethyl ester 3-(2-Chloro-phenylsulfanyl)-propionic acid 3-(4-Benzyl-piperidin-1-yl)-propionic acid ethyl N-(3-ethoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alaninate ethyl 3-azidopropanoate

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

杭州埃肯新材料有限公司15258847994

Related reactions

289 records

New reaction record

HRID 7126As reactantuspto-grants-2006_08

HRID 23917As reactantuspto-grants-2005_02

HRID 25070As reactantuspto-grants-2005_02

HRID 55660As reactantuspto-grants-1997_04

HRID 73446As reactantuspto-grants-2014_09

HRID 101526As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 112302As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 120548As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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Basic information