2-Bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

HCID 11089410

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Grundinformationen

CAS: 43229-01-2
Standard-SMILES: O=C(CBr)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: PBAAKBQGBSUCTG-UHFFFAOYSA-N
Summenformel: C15H12BrNO4
Durchschnittliche Molmasse: 350,16 g/mol
Monoisotopische Masse: 348,99496996

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
IUPAC: 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
Englischer Name: 2-Bromo-4'-Benzyloxy-3'-nitroacetophenone
Summenformel: C15H12BrNO4
Molmasse: 350.16

Namen und Synonyme

2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanoneRefChem:465931610-115-343229-01-21-(4-(Benzyloxy)-3-nitrophenyl)-2-bromoethanone2-Bromo-4'-benzyloxy-3'-nitroacetophenoneMFCD06797599C15H12BrNO41-(4-Benzyloxy-3-nitrophenyl)-2-bromoethanone1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethan-1-one1-(4-(benzyloxy)-3-nitrophenyl)-2-bromoethan-1-one1-[4-(BENZYLOXY)-3-NITROPHENYL]-2-BROMOETHANONE

Weitere Namen anzeigen

3-Nitro-4-benzyloxy-2-bromophenone1-(4-(BenzyL)-2-bromoethanoneFormoterol Bromideoxy)-3-nitrophenyLFormoterol Impurity 31Formoterol Intermediate

Formoterol Impurity 10Formoterol Impurity 232-BROMO-1-[3-NITRO-4-(PHENYLMETHOXY)PHENYL]-ETHANONEFenticonazole Sulfoxide; 2-Bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]ethanone; 1-(Benzyloxy)-2-nitro-4-(2-bromoacetyl)benzene; 2-Bromo-1-(3-nitro-4-benzyloxyphenyl)ethanone; 2-Bromo-4'-Benzyloxy-3'-nitroacetophenone; 4'-(Benzyloxy)-2-bromo-3'-nitroacetophenone4-BENZYLOXY-3-NITRO-ALPHA-BROMOACETOPHENONEFormoterol Impurity 10SCHEMBL273831SCHEMBL29935714

Datenbank-Bezeichner

CAS: 43229-01-2
PubChem CID: 11089410
DTXSID: DTXSID90454831
EC Number: 610-115-3
Nikkaji: J817.048G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 21
Formalladung: 0
Komplexität: 365

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-137 °C(Solv: ethanol (64-17-5))
Siedepunkt: 465.2 · 465.2±35.0 °C(Predicted)
Dichte: 1.517 · 1.517±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Soluble in Methylene chloride, sparingly soluble in ethyl acetate, insoluble in water
Aggregatzustand: Solid
Farbe: Pale yellow to cream coloured crystalline powder
InChI: InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKey: PBAAKBQGBSUCTG-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OCC2=CC=CC=C2)C([N+]([O-])=O)=C1)CBr
CAS Datenbank: 43229 · 43229-01-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.