2'-Hydroxy-5'-methyl-3'-nitroacetophenone

HCID 736162

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Grundinformationen

CAS: 66108-30-3
Standard-SMILES: CC(=O)c1cc(C)cc([N+](=O)[O-])c1O
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
Summenformel: C9H9NO4
Durchschnittliche Molmasse: 195,17 g/mol
Monoisotopische Masse: 195,05315777

Namen und Bezeichner

Bevorzugter Name: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
IUPAC: 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
Englischer Name: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
Summenformel: C9H9NO4
Molmasse: 195.17

Namen und Synonyme

66108-30-32'-Hydroxy-5'-methyl-3'-nitroacetophenoneDTXSID90352944RefChem:439680DTXCID30304008625-607-31-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone2-hydroxy-5-methyl-3-nitroacetophenone1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one2-ACETYL-4-METHYL-6-NITROPHENOLMFCD00192216SCHEMBL4132017

Weitere Namen anzeigen

LABOTEST-BB LT004523522-Hydroxy-5-methyl-4-nitroacetophenone2'-Hydroxy-5'-methyl-3'-nitroacetophenone >2'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%,Ethanone, 1-(2-hydroxy-5-methyl-3-nitrophenyl)-2′-Hydroxy-5′-methyl-3′-nitroacetophenone, CAS 66108-30-3

AKOS006220491AKOS0159124892'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%1-acetyl-2-hydroxy-5-methyl-3-nitrobenzene1-(5-met1-(2-hydroxy-5-methyl-3-nitro-phenyl)ethanoneEthanone,1-(2-hydroxy-5-methyl-3-nitrophenyl)-SCHEMBL17347339

Datenbank-Bezeichner

CAS: 66108-30-3
PubChem CID: 736162
DTXSID: DTXSID90352944
EC Number: 625-607-3
Nikkaji: J879.310G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 248

Physikochemische Eigenschaften

Schmelzpunkt: 133 · 133-136 °C(lit.)
Siedepunkt: 254 · 254.0±35.0 °C(Predicted)
Dichte: 1.323 · 1.323±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 7 · 7+-.0.38(Predicted)
Aggregatzustand: powder to crystal
Farbe: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(C)=CC([N+]([O-])=O)=C1O)C
CAS Datenbank: 66108 · 66108-30-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 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.