CAS 3196-15-4 Butanoic acid, 2-bromo-, methyl ester (HCID 95577)

Names & identifiers

Preferred name: Butanoic acid, 2-bromo-, methyl ester
IUPAC: methyl 2-bromobutanoate
English name: 2-Bromobutyric acid methyl ester
Molecular formula: C5H9BrO2
Molecular weight: 181.03

Names & synonyms

Methyl 2-bromobutyrate3196-15-4Methyl 2-bromobutanoateButanoic acid, 2-bromo-, methyl esterEINECS 221-699-0NSC 21974DTXSID50863122RefChem:571365DTXCID90811788221-699-02-Bromobutyric Acid Methyl EsterMETHYL2-BROMOBUTYRATE

Show more names

Methyl-Bromobutyrate2-BromomethylbutyrateMETHYL-2-BROMOBUYRATEα-Bromomethylbutyrate2-Bromobutyrate methyl2-methyl bromobutanoateMethyl-2-bromo butryrateMethyl2-bromobutyrate,97%

MFCD00009666NSC-21974Methyl-2-bromobutyratealpha-bromobutyric acid methyl esterMethyl bromobutyrateMethyl 2 bromobutyratemethyl-2-bromobutanoateMethylaethylbromessigester

Database identifiers

CAS: 3196-15-4
PubChem CID: 95577
DTXSID: DTXSID50863122
UNII: N8622LJU36
EC Number: 221-699-0
Nikkaji: J125.369G

Properties

Computed structural properties

XLogP: 1.8
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: 82.5

Physicochemical properties

Melting point: 116 °C · 116 °C
Boiling point: 137 · 137-138 °C/50 mmHg (lit.)
Density: 1.573 g/mL · 1.573 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.452(lit.)
Flash point: 155 °F · 155 °F
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.573 · 1.573
Water Solubility: Soluble in alcohol and ether, slightly soluble in water.
BRN: 1720826 · 1720826
InChI: InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
InChIKey: UFQQDNMQADCHGH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(Br)CC
CAS DataBase Reference: 3196 · 3196-15-4(CAS DataBase Reference)
EPA Substance Registry System: 2 · Methyl 2-bromobutyrate (3196-15-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS05
Signal word: Danger
Hazard statements: 318 · H318-H225-H315-H314-H227-H290
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P501a-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501-P210-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P501a-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501-P210-P280-P305+P351+P338-P310
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi,F
Risk Statements: 34 · 34-38-11
Safety Statements: 26 · 26-36/37/39-45-24-16-9
RIDADR: 3265 · UN 3265 8/PG 3
WGK Germany: 3 · 3
F: 19 · 19
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29159000 · 29159000
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (98%)

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 3
hs_code: 29159000
risk_code: 34-38-11
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS05
hazard_code: C,Xi,F
safety_code: 26-36/37/39-45-24-16-9
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H318-H225-H315-H314-H227-H290
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P501a-P234-P260-P264-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501-P210-P280-P305+P351+P338-P310

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanoic acid, 2-bromo-, methyl ester: ACTIVE

Applications · 2 items

UsesMethyl 2-bromobutyrate is used in the synthesis of racemic indene ester via Reformatsky reaction with 5-methoxy-1-indanone. (E)-2-methoxymethylene-butyric acid methyl ester via reformatsky reaction with α,α-dichloromethyl methyl ether in the presence of zinc dust.

UsesMethyl 2-bromobutyrate has been employed as reagent in the synthesis of: racemic indene ester via Reformatsky reaction with 5-methoxy-1-indanone(E)-2-methoxymethylene-butyric acid methyl ester via Reformatsky reaction with α,α-dichloromethyl methyl ether in the presence of zinc dust(E)-2-methoxymethylene-butyryl chloride