tert-Butyl 2-bromo-2-methylpropionate

HCID 90290CAS 23877-12-5

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)C(C)(C)Br
InChIKey: IGVNJALYNQVQIT-UHFFFAOYSA-N
Molecular formula: C8H15BrO2
Average molar mass: 223.11 g/mol
Monoisotopic mass: 222.02554

Names & identifiers

Preferred name: tert-Butyl 2-bromo-2-methylpropionate
IUPAC: tert-butyl 2-bromo-2-methylpropanoate
English name: tert-Butyl 2-bromo-2-methylpropanoate
Molecular formula: C8H15BrO2
Molecular weight: 223.11

Names & synonyms

23877-12-5tert-Butyl 2-bromo-2-methylpropionateEINECS 245-924-71,1-dimethylethyl 2-bromo-2-methylpropanoateDTXSID80178579RefChem:892523DTXCID90101070245-924-7tert-butyl 2-bromo-2-methylpropanoatetert-Butyl 2-bromoisobutyratePropanoic acid, 2-bromo-2-methyl-, 1,1-dimethylethyl estertert-Butyl alpha-bromoisobutyrate

Show more names

tert-butyl α-bromoisobutyratetert-Butyl α-bromoisobutyrate2-BOC-2-BROMOPROPANETERT-BUTYL 2-BROMO-2-butyl2-bromoisobutyrateα-broMo acid tert-butylEthyl Acetate Impurity 192-bromo butyl isobutyrate

t-Butyl 2-bromoisobutyrateMFCD000519082-Bromoisobutyric Acid tert-Butyl Estertert-butyl bromoisobutyrate2-BROMO-2-METHYLPROPANOIC ACID TERT-BUTYL ESTERtert-butyl 2-bromo-2,2-dimethylacetate2-bromo-2-methyl-propionic acid tert-butyl estert-butyl 2-bromo isobutyrate

Database identifiers

CAS: 23877-12-5
PubChem CID: 90290
DTXSID: DTXSID80178579
UNII: HK54YDV4QA
EC Number: 245-924-7
Nikkaji: J38.168C

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 156

Physicochemical properties

Boiling point: 35 · 35-37°C 1mm
Density: 1.196 g/mL · 1.196 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.436
Flash point: 35 · 35-37°C/1mm
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform
form: Oil
Specific Gravity: 1.196 · 1.196
color: Clear Colorless
BRN: 1905654 · 1905654
InChI: InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3
InChIKey: IGVNJALYNQVQIT-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C(Br)(C)C
CAS DataBase Reference: 23877 · 23877-12-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3334 · 3334
WGK Germany: 2 · 2
F: 19 · 19
HazardClass: 9 · 9
HS Code: 29159000 · 29159000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

F: 19
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: 3334
hs_code: 29159000
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: 9
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Usestert-Butyl α-bromoisobutyrate was used as an initiator in the atom transfer radical polymerisation (ATRP) of 2-(acetoacetoxy)ethyl methacrylate (AEMA).