Isobutyl 2-bromopropionate

HCID 522337CAS 69122-46-9

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Basic information

Standard SMILES: CC(C)COC(=O)C(C)Br
InChIKey: MAYJUJUXGCDPPX-UHFFFAOYSA-N
Molecular formula: C7H13BrO2
Average molar mass: 209.08 g/mol
Monoisotopic mass: 208.00989176

Names & identifiers

Preferred name: Isobutyl 2-bromopropionate
IUPAC: 2-methylpropyl 2-bromopropanoate
English name: 2-BROMOPROPIONIC ACID ISOBUTYL ESTER
Molecular formula: C7H13BrO2
Molecular weight: 209.08

Names & synonyms

Isobutyl 2-bromopropionatePropanoic acid, 2-bromo-, 2-methylpropyl esterEINECS 273-886-1RefChem:791594273-886-169122-46-92-methylpropyl 2-bromopropanoateiso-Butyl 2-bromopropionate2-BROMOPROPIONICACIDISOBUTYLESTER2-methylpropyl2-bromopropanoatePropanoic acid,2-bromo-, 2-methylpropyl esterIsobutyl 2-bromopropanoate

Show more names

2-BROMOPROPIONIC ACID ISOBUTYL ESTER2-Bromopropanoic acid 2-methylpropyl ester

Isobutyl 2-bromopropanoate #SCHEMBL4413628DTXSID90988843AKOS016352947Propanoic acid, 2-bromo, isobutyl esterDA-335182-Bromopropionic acid, 2-methylpropyl esterNS00062109

Database identifiers

CAS: 69122-46-9
PubChem CID: 522337
DTXSID: DTXSID90988843
EC Number: 273-886-1
Nikkaji: J332.809K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 112

Physicochemical properties

Boiling point: 67 · 67-69 °C(Press: 10 Torr)
Density: 1.294 · 1.294±0.06 g/cm3(Predicted)
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315-H226
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS02,GHS07
Hazard statements: H335-H319-H315-H226
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P