2-Methylpropyl 2-bromoacetate

HCID 521906

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Basic information

CAS: 59956-48-8
Standard SMILES: CC(C)COC(=O)CBr
InChIKey: UOUQDZFAJUNYQQ-UHFFFAOYSA-N
Molecular formula: C6H11BrO2
Average molar mass: 195.05 g/mol
Monoisotopic mass: 193.99424169

Names & identifiers

Preferred name: 2-Methylpropyl 2-bromoacetate
IUPAC: 2-methylpropyl 2-bromoacetate
English name: Isobutyl bromoacetate
Molecular formula: C6H11BrO2
Molecular weight: 195.05

Names & synonyms

2-methylpropyl 2-bromoacetateRefChem:476200829-565-9Isobutyl bromoacetate59956-48-82-methylpropyl bromoacetateBromoacetic acid, 2-methylpropyl esterAcetic acid, bromo-, 2-methylpropyl ester2-Methylpropyl Monobromoacetate; 2-Methylpropyl-bromo-ester Acetic Acid;bromessigsaures Isobutylisobutyl 2-bromoacetateIsobutyl bromoacetate #

Show more names

Bromoacetic acid isobutyl esterAcetic acid, 2-bromo-, 2-methylpropyl ester

iso-butyl 2-bromoacetate2-methylpropyl2-bromoacetate2-Methyl-propyl bromoacetateSCHEMBL537525bromo-acetic acid isobutyl esterDTXSID80334774AKOS016353022EN300-126665

Database identifiers

CAS: 59956-48-8
PubChem CID: 521906
DTXSID: DTXSID80334774
EC Number: 829-565-9

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 91.1

Physicochemical properties

Boiling point: 188 °C · 188°C (rough estimate)
Density: 1.3269 · 1.3269
refractive index: 1.453 · 1.4530 (estimate)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Clear Colourless Liquid
InChI: InChI=1S/C6H11BrO2/c1-5(2)4-9-6(8)3-7/h5H,3-4H2,1-2H3
InChIKey: UOUQDZFAJUNYQQ-UHFFFAOYSA-N
SMILES: C(OCC(C)C)(=O)CBr
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 227 · H227-H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P210-P280-P370+P378-P403+P235-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H227-H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P210-P280-P370+P378-P403+P235-P501