CAS 53087-13-1 1-(Benzyloxy)-3-bromobenzene (HCID 2756638)

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Grundinformationen

CAS: 53087-13-1
Standard-SMILES: Brc1cccc(OCc2ccccc2)c1
InChIKey: HVWZMGZBJCJDOX-UHFFFAOYSA-N
Summenformel: C13H11BrO
Durchschnittliche Molmasse: 263,13 g/mol
Monoisotopische Masse: 261,99933

Namen und Bezeichner

Bevorzugter Name: 1-(Benzyloxy)-3-bromobenzene
IUPAC: 1-bromo-3-phenylmethoxybenzene
Englischer Name: 3-Benzyloxybromobenzene
Summenformel: C13H11BrO
Molmasse: 263.13

Namen und Synonyme

1-(benzyloxy)-3-bromobenzene1-Benzyloxy-3-bromobenzeneRefChem:427109610-958-753087-13-13-Benzyloxybromobenzene1-bromo-3-benzyloxybenzeneBenzyl 3-Bromophenyl Ether1-benzyloxy-3-bromo-benzene1-bromo-3-phenylmethoxybenzeneMFCD001550653-(benzyloxy)bromobenzene

Weitere Namen anzeigen

Metaraminol Impurity 14oxy-3-bromobenzene3-BenzyloxybromobenzenMetaraminol Impurity 29Metaraminol Impurity 62

3-bromophenyl benzyl etherBENZENE, 1-BROMO-3-(PHENYLMETHOXY)-3-Benzyloxy-bromobenzene3-Benzyloxy-1-bromobenzene1-benzyloxy-3-bromo benzene1-bromo-3-benzyloxy-benzeneSCHEMBL738641-(Benzyloxy)-3-bromobenzen

Datenbank-Bezeichner

CAS: 53087-13-1
PubChem CID: 2756638
DTXSID: DTXSID50373458
ChEMBL: CHEMBL4176929
EC Number: 610-958-7
Nikkaji: J397.266F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,5
Polarare Oberfläche (TPSA): 9,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 177

Physikochemische Eigenschaften

Schmelzpunkt: 57 · 57-60 °C
Siedepunkt: 333.5 · 333.5±17.0 °C(Predicted)
Dichte: 1.382 · 1.382±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Solid
Farbe: White
InChI: InChI=1S/C13H11BrO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey: HVWZMGZBJCJDOX-UHFFFAOYSA-N
SMILES: C1(Br)=CC=CC(OCC2=CC=CC=C2)=C1
CAS Datenbank: 53087 · 53087-13-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H317 (95.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H400 (92.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (92.9%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.