Ethyl dibromoacetate

HCID 69237CAS 617-33-4

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Basic information

Standard SMILES: CCOC(=O)C(Br)Br
InChIKey: NIJGVVHCUXNSLL-UHFFFAOYSA-N
Molecular formula: C4H6Br2O2
Average molar mass: 245.9 g/mol
Monoisotopic mass: 243.87345363

Overview

Acetic acid, dibromo-, ethyl ester has been reported in Asparagopsis armata with data available.

Names & identifiers

Preferred name: Ethyl dibromoacetate
IUPAC: ethyl 2,2-dibromoacetate
English name: Ethyl dibromoacetate
Molecular formula: C4H6Br2O2
Molecular weight: 245.9

Names & synonyms

Ethyl dibromoacetateethyl 2,2-dibromoacetateU57B34JKE5Acetic acid, 2,2-dibromo-, ethyl esterNSC-8830Ethyl dibromo acetateDTXSID7060673Ethyl dibromoacetic acidRefChem:138910DTXCID8043103210-510-7NIJGVVHCUXNSLL-UHFFFAOYSA-N

Show more names

dibromo-aceticaciethylesterEthyl dibromoacetate, tech., 83%Ethyl dibromoacetate, pract., 95%Ethyl dibromoacetate , 83%, tech.

617-33-4ethyldibromoacetateAcetic acid, dibromo-, ethyl esterDibromoacetic acid, ethyl esterMFCD00041718dibromo-acetic acid ethyl esterEINECS 210-510-7SCHEMBL297369

Database identifiers

CAS: 617-33-4
PubChem CID: 69237
DTXSID: DTXSID7060673
UNII: U57B34JKE5
EC Number: 210-510-7
Nikkaji: J134.575C

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 82.1

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 76 · 76-78°
Boiling point: 77 °C · 77 °C (12 mmHg)
Density: 1.902 · 1.902
refractive index: 1.492 · 1.492-1.502
Flash point: 76 · 76-78°C/12mm
storage temp.: RT, stored under nitrogen
solubility: 2 Cl2, · Soluble in hexane, ether, CH2Cl2, acetone, EtOAc, ethanol.
Appearance: Colorless to light yellow Liquid
FDA UNII: 57 B34JKE5 · U57B34JKE5
EPA Substance Registry System: Acetic acid, dibromo-, ethyl ester (617-33-4)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
RIDADR: 3265 · 3265
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (20%)

Safety data

tsca: TSCA listed
ridadr: 3265
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
safety_code: 37/39-26
Hazard statements: H301-H315-H319-H335
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2,2-dibromo-, ethyl ester: ACTIVE

Applications

DescriptionEthyl dibromoacetate is used in preparation of α-bromo and α,α-dialkyl substituted esters; undergoes Reformatsky/Darzens reactions with aldehydes and ketones.

UsesEthyl dibromoacetate can be used to produce diphenoxy-acetic acid ethyl ester. It is used in organic synthesis.