Benzylbromacetat
Benzyl bromoacetate
Grundinformationen
- CAS
5437-45-6- Standard-SMILES
O=C(CBr)OCc1ccccc1- InChIKey
JHVLLYQQQYIWKX-UHFFFAOYSA-N- Summenformel
- C9H9BrO2
- Durchschnittliche Molmasse
- 229,07 g/mol
- Monoisotopische Masse
- 227,97859
Namen und Bezeichner
- Bevorzugter Name
- Benzyl bromoacetate
- IUPAC
- benzyl 2-bromoacetate
- Lokaler Name
- Benzylbromacetat
- Englischer Name
- Benzyl 2-bromoacetate
- Summenformel
- C9H9BrO2
- Molmasse
- 229.07
Namen und Synonyme
Benzyl 2-bromoacetateBenzyl bromoacetate5437-45-6Bromoacetic acid benzyl esterAcetic acid, bromo-, phenylmethyl esterMerbac 35DTXSID404034364U2RK18D3NSC-16114NSC-23980DTXCID2020343RefChem:1079468
Weitere Namen anzeigen
merbac35TIMTEC-BB SBB006752Benzyl a-BromoacetateBroMine benzyl acetateBenzylbromoacetate,97%Benzyl broMoacetate 96%Bromoacetic acid benzylBenzyl Bromoacetate >
226-611-4MFCD000001902-Bromoacetic Acid Phenylmethyl EsterAcetic acid, bromo-, benzyl esterphenylmethyl 2-bromoacetateCaswell No. 082ABenzyl2-bromoacetatebenzyl-2-bromoacetate
Datenbank-Bezeichner
- CAS
5437-45-6- PubChem CID
- 62576
- DTXSID
DTXSID4040343- ChEMBL
CHEMBL3184596- UNII
- 64U2RK18D3
- EC Number
- 226-611-4
- Nikkaji
- J7.983I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 141
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Halogenated Esters
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionClear dark red liquid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 199 · 199-201 °C(Solv: water (7732-18-5))
- Siedepunkt
- 166 · 166-170 °C22 mm Hg(lit.)
- Dichte
- 1.446 g/mL · 1.446 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.544(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform, Methanol
- Aggregatzustand
- Liquid
- Wichte
- 1.446 · 1.446
- Farbe
- Clear colorless to light yellow
- Wasserlöslichkeit
- Not miscible or difficult to mix in water.
- BRN
- 973658 · 973658
- InChI
- 1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
- InChIKey
- JHVLLYQQQYIWKX-UHFFFAOYSA-N
- SMILES
- BrCC(=O)OCc1ccccc1
- LogP
- 2.368 · 2.368 (est)
- CAS Datenbank
- 5437 · 5437-45-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzyl 2-bromoacetate(5437-45-6)
- EPA chemische Informationen
- Benzyl bromoacetate (5437-45-6)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
REACH registered substance: Benzyl bromoacetate (EC: 226-611-4)
Benzyl bromoacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Causes lachrymation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Sicherheitsdaten
- F
- 19
- wgk
- 3
- ridadr
- 2810
- hs_code
- 29159080
- RTECS-Nr.
- AF5957215
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA]
Anwendungen
VerwendenIt is employed in biological research purpose. Benzyl bromoacetate was used in the alkylation of (-)-2,3-O-isopropylidene-D-threitol that afforded lipopeptide, 2-[(4R,5R)-5-({[(9H-fluoren-9-yl)methoxy]carbonylaminomethyl}-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]acetic acid.
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