tert-Butyl 3-bromopropionate

HCID 256128

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Basic information

CAS: 55666-43-8
Standard SMILES: CC(C)(C)OC(=O)CCBr
InChIKey: RMWVUWLBLWBQDS-UHFFFAOYSA-N
Molecular formula: C7H13BrO2
Average molar mass: 209.08 g/mol
Monoisotopic mass: 208.00989176

Names & identifiers

Preferred name: tert-Butyl 3-bromopropionate
IUPAC: tert-butyl 3-bromopropanoate
English name: t-Butyl 3-bromopropionate 97
Molecular formula: C7H13BrO2
Molecular weight: 209.08

Names & synonyms

55666-43-8tert-Butyl 3-bromopropionateDTXSID40292427RefChem:188189DTXCID30243569629-409-8tert-butyl 3-bromopropanoateMFCD04974087NSC82471Propanoic acid, 3-bromo-, 1,1-dimethylethyl estert-Butylbromopropinatetert-Butyl3-bromopropanoate

Show more names

t-Butyl 3-bromopropionate 97tert-Butyl 3-broMopropionate 97%T-BUTYL 3-BROMOPROPIONATE 97 ISO 9001：2015 REACH

t-butyl 3-bromopropanoatet-butyl 3-bromopropionateert-butyl3-bromopropanoatetert-Butyl3-bromopropionateNCIOpen2_004463tert-butyl-3-bromopropionateSCHEMBL27879tert-butyl 3-bromo-propanoate

Database identifiers

CAS: 55666-43-8
PubChem CID: 256128
DTXSID: DTXSID40292427
EC Number: 629-409-8

Properties

Computed structural properties

XLogP: 1.8
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: 115

Physicochemical properties

Boiling point: 30 °C0.2 · 30 °C0.2 mm Hg(lit.)
Density: 1.253 g/mL · 1.253 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4470(lit.)
Flash point: 198 °F · 198 °F
storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: 1S/C7H13BrO2/c1-7(2,3)10-6(9)4-5-8/h4-5H2,1-3H3
InChIKey: RMWVUWLBLWBQDS-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)CCBr
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
RIDADR: 1993 · NA 1993 / PGIII
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: NA 1993 / PGIII
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
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 3-bromopropionate may be used to synthesize the following:tert-butyl-12-cholesteryloxi-4,7,10-trioxadodecanoate2-(tert-butoxycarbonyl)ethyl 2,3,4-tri-O-acetyl-1-thio-α-L-fucopyranoside