tert-Butyl bromoacetate (HCID 79177)

Namen und Bezeichner

Bevorzugter Name: tert-Butyl bromoacetate
IUPAC: tert-butyl 2-bromoacetate
Lokaler Name: tert-Butylbromacetat
Englischer Name: tert-Butyl bromoacetate
Summenformel: C6H11BrO2
Molmasse: 195.05

Namen und Synonyme

tert-Butyl bromoacetate5292-43-3tert-butyl 2-bromoacetatet-Butyl bromoacetateBromoacetic Acid tert-Butyl EsterAcetic acid, bromo-, 1,1-dimethylethyl estertert-Butylbromoacetatet-butyl 2-bromoacetatebromo-acetic acid tert-butyl esterMFCD00000188Acetic acid, bromo-, tert-butyl esterLY42AF89SN

Weitere Namen anzeigen

tertiary butyl bromoacetate1-Butylbromoacetatetert-Butyl Bromoacetert-Butyl bromoacetate2-Methyl-2-propanyl bromoacetate

BrCH2C(O)OC(CH3)31,1-dimethylethyl 2-bromoacetate1,1-Dimethylethyl monobromoacetateAcetic acid, 2-bromo-, 1,1-dimethylethyl esterBromoacetic acid 1,1-dimethylethyl estertert-ButylBromoacetate-13Ct-butylbromoaceatet-butylbromoacteate

Datenbank-Bezeichner

CAS: 5292-43-3
PubChem CID: 79177
DTXSID: DTXSID2063763
UNII: LY42AF89SN
EC Number: 226-133-6
Nikkaji: J254.923I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 104

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesChemical shift

Physical DescriptionColorless liquid with a pungent odor; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 44 · 44-47 °C
Siedepunkt: 50 °C10 · 50 °C10 mm Hg(lit.)
Dichte: 1.338 · 1.338
Dampfdruck: 1.62 hPa · 1.62hPa at 25℃
Brechungsindex: 20 · n20/D 1.445(lit.)
Flammpunkt: 121 °F · 121 °F
storage temp.: 0 · 0-6°C
Löslichkeit: Chloroform, Ethyl Acetate (Slightly)
Aggregatzustand: Liquid
Wichte: 1.333 · 1.333 (20/4℃)
Farbe: Clear colorless to yellow
Wasserlöslichkeit: Miscible with ethanol, chloroform and ethyl acetate. Immiscible with water.
BRN: 1753010 · 1753010
InChI: 1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
InChIKey: BNWCETAHAJSBFG-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)CBr
CAS Datenbank: 5292 · 5292-43-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · Acetic acid, bromo-, 1,1-dimethylethyl ester(5292-43-3)
EPA chemische Informationen: 1 · Acetic acid, bromo-, 1,1-dimethylethyl ester (5292-43-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 92 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18866

t-Butyl bromoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Harmful by ingestion; [Alfa Aesar MSDS]

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

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29159080
risk_code: 10-36/37/38
hazard_code: Xi,F
hazard_note: Irritant/Flammable/Lachrymatory
safety_code: 26-24/25-16
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-bromo-, 1,1-dimethylethyl ester: ACTIVE

Anwendungen

Verwendentert-Butyl Bromoacetate is a halogenated t-butyl acetate commonly used as an alkylating agent. tert-Butyl Bromoacetate is used in the synthesis of collagenase inhibitors.

Darstellung

synthetischeTert-butyl bromoacetate ester was synthesized using bromoacetic acid and isobutylene as raw materials,Amberlyst 15,a strong acidic cation exchange resin,as catalyst,and tert-butanol as modifier.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Diethylamino-acetic acid (4-Acetyl-piperazin-1-yl)-acetic acid Morpholin-4-yl-acetic acid Tri-tert-butyl 1 4 7 10-tetraazacyclodod tert-Butylcyanacetat trans-3,4-Difluorocinnamic acid Azidoacetic acid tert-Butyl 2-(N-(3-aminobenzyl)-N-methylamino)acetate Zinc, bromo[2-(1,1-dimethylethoxy)-2-oxoethyl]-(S)-4-Boc-morpholine-3-carboxylic acid 2-Pyridylacetic acid 2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-on

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