Methyl 2,3-dibromopropionate (HCID 95428)

Names & identifiers

Preferred name: Methyl 2,3-dibromopropionate
IUPAC: methyl 2,3-dibromopropanoate
English name: Methyl 2,3-dibromopropionate
Molecular formula: C4H6Br2O2
Molecular weight: 245.9

Names & synonyms

Methyl 2,3-dibromopropionateMethyl 2,3-dibromopropanoate1729-67-5Propanoic acid, 2,3-dibromo-, methyl esterCaswell No. 561Propionic acid, 2,3-dibromo-, methyl esterDTXSID2042145UNII-69GU2PIR6V69GU2PIR6VMethyl .alpha.,.beta.-dibromopropionateMethyl alpha,beta-dibromopropionateNSC 9372

Show more names

Nsc9372>=99.5% (GC)methyl-2,3-dibromo2,3-DibromopropionateMethyl dibromopropionate2-Methyl broMohexanoic acidMethyl a,b-dibromopropionate2,3-DibroMopropionate Methyl

NSC-9372EINECS 217-044-3EPA Pesticide Chemical Code 077706AI3-50603DTXCID00221452,3-DIBROMOPROPANOIC ACID METHYL ESTER2,3-DIBROMOPROPIONIC ACID METHYL ESTERNSC-372

Database identifiers

CAS: 1729-67-5
PubChem CID: 95428
DTXSID: DTXSID2042145
ChEMBL: CHEMBL3183093
UNII: 69GU2PIR6V
EC Number: 217-044-3
Nikkaji: J7.762C

Properties

Computed structural properties

XLogP: 1.7
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: 84.1

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Esters

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 83 · 83-86 °C/10 mmHg (lit.)
Density: 1.944 g/mL · 1.944 g/mL at 20 °C (lit.)
vapor pressure: 1.3 hPa · 1.3hPa at 20℃
refractive index: 20 · n20/D 1.514
Flash point: -33 °C · -33 °C
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Almost colorless
Water Solubility: 2.6 g/L · 2.6g/L at 20℃
BRN: 1750190 · 1750190
InChI: InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
InChIKey: ROXQOUUAPQUMLN-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(Br)CBr
LogP: 2 · 2
CAS DataBase Reference: 1729 · 1729-67-5(CAS DataBase Reference)
FDA UNII: 69 GU2PIR6V · 69GU2PIR6V
NIST Chemistry Reference: 2 · Methyl 2,3-dibromopropionate(1729-67-5)
EPA Substance Registry System: 2 · Methyl 2,3-dibromopropionate (1729-67-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,F
Risk Statements: 36 · 36/37-40-36/37/38-38-11
Safety Statements: 26 · 26-36-16-24-9
RIDADR: 2398 · UN 2398 3/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2916199590 · 2916199590
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 STOT · Eye Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (11.1%): 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 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18675

Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See Methyl 2-bromopropionate.

Hazard Classes and CategoriesSkin Irrit. 2 (11.1%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2398 3/PG 2
hs_code: 2916199590
risk_code: 36/37-40-36/37/38-38-11
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F
safety_code: 26-36-16-24-9
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P304+P340+P312-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Formerly registered in the US for the control of bacteria and fungi in industrial recirculating water systems; [NPIRS]

Using Disinfectants or Biocides [Category: Clean]

General Manufacturing InformationPropanoic acid, 2,3-dibromo-, methyl ester: INACTIVE

Applications

UsesMethyl 2,3-dibromopropionate may be used in the preparation of methyl 2-azidoacrylate. It may be used in the preparation of methyl (+)-(1′R, 2R) and (-)-(1′R, 2S)-1-(2-phenylethanol)aziridine-2-carboxylates.

General DescriptionMethyl 2,3-dibromopropionate is the methyl ester of 2,3-dibromopropanoic acid. It reacts with 2-acetamido-3-hydroxypyridine to give 2-substituted pyrido-oxazine.