tert-Butyl 2-bromopropanoate

HCID 545327CAS 39149-80-9

Substructure search Find similar structures

Basic information

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

Names & identifiers

Preferred name: tert-Butyl 2-bromopropanoate
IUPAC: tert-butyl 2-bromopropanoate
English name: 2-Bromopropionic acid tert-butyl ester
Molecular formula: C7H13BrO2
Molecular weight: 209.08

Names & synonyms

tert-Butyl 2-bromopropanoate39149-80-9DTXSID403378871,1-dimethylethyl 2-bromopropanoateRefChem:892546DTXCID70288974675-664-32-Bromopropionic acid tert-butyl estertert-Butyl 2-BromopropionateMFCD00043897t-butyl 2-bromopropionatePropanoic acid, 2-bromo-, 1,1-dimethylethyl ester

Show more names

ert-butyl2-bromopropanoateBromopropionicacidbutylestertert-Butyl2-Bromopropionate>BROMOPROPIONIC ACID TERT-BUTYL ESTERtert-butyl 2-bromopropionate, 97%min2-Bromo propionic acid tert buty ester2-bromopropanoic acid tert-butyl ester

tert-butyl-2-bromopropionatetert-Butyl 2-bromopropanoate #2-bromo-propionic acid tert-butyl ester2-bromopropionic acid, tert-butyl esterSY052208tert-Butyl 2-bromopropanoate, AldrichCPR(+/-) 2-Bromopropionic acid tert-butyl estertert-butyl2-bromopropanoate

Database identifiers

CAS: 39149-80-9
PubChem CID: 545327
DTXSID: DTXSID40337887
EC Number: 675-664-3
Nikkaji: J208.135K

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Physicochemical properties

Boiling point: 90 °C · 90 °C / 60mmHg
Density: 1 · 1,26 g/cm3
refractive index: 1.438 · 1.4380-1.4410
storage temp.: 2 · Inert atmosphere,2-8°C
form: clear liquid
color: Colorless to Light yellow to Light orange
InChI: InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3
InChIKey: CVAWKJKISIPBOD-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C(Br)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 · P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36
RIDADR: 3272 · 3272
HS Code: 2915.5 · 2915.50.5000
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20613

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: 3272
hs_code: 2915.50.5000
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 16-26-36
Hazard statements: H227-H315-H319
REACH Registrations: Active
Precautionary statements: P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501

Chemistry & industry

Applications

Usestert-Butyl 2-Bromopropanoate is a reactant used in the synthesis 3-(1-Aryl-1H-indol-5-yl)propanoic Acids as cytosolic phospholipase A2α inhibitors.