4-Nitro-2,6-xylenol

2,6-Xylenol, 4-nitro-

HCID 17030CAS 2423-71-4

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Grundinformationen

Standard-SMILES: Cc1cc([N+](=O)[O-])cc(C)c1O
InChIKey: FNORUNUDZNWQFF-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Namen und Bezeichner

Bevorzugter Name: 2,6-Xylenol, 4-nitro-
IUPAC: 2,6-dimethyl-4-nitrophenol
Lokaler Name: 4-Nitro-2,6-xylenol
Englischer Name: 2,6-DIMETHYL-4-NITROPHENOL
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

2,6-DIMETHYL-4-NITROPHENOL2423-71-44-Nitro-2,6-xylenolPhenol, 2,6-dimethyl-4-nitro-4-Nitro-2,6-dimethylphenol2,6-Xylenol, 4-nitro-NSC 2990AI3-19039BRN 1873275EINECS 219-353-9DTXSID50178925RefChem:445872

Weitere Namen anzeigen

4-nitro-6-xylenol2,6-dimethyl-4-nitrophenolate2,6-Dimethyl-4-nitrophenol>2,6-Dimethyl-4-nitrophenol 98%

DTXCID10101416Phenol, 2,6-dimethyl-4-nitro-(9CI)219-353-9InChI=1/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2HMFCD00007339Phenol,6-dimethyl-4-nitro-SCHEMBL655655WLN: WNR DQ C1 E1

Datenbank-Bezeichner

CAS: 2423-71-4
PubChem CID: 17030
DTXSID: DTXSID50178925
UNII: A5X46MMK2G
EC Number: 219-353-9
Nikkaji: J107.283H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 166

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 168 °C · 168 °C (dec.)(lit.)
Siedepunkt: 285.73 °C · 285.73°C (rough estimate)
Dichte: 1.182 · 1.1820 (estimate)
Brechungsindex: 1.5774 · 1.5774 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Sonicated)
Aggregatzustand: Solid
pka: 1 · pK1:7.190 (25°C)
Farbe: Dark Yellow to Very Dark Yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 1873275 · 1873275
InChI: 1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3
InChIKey: FNORUNUDZNWQFF-UHFFFAOYSA-N
SMILES: Cc1cc(cc(C)c1O)[N+]([O-])=O
CAS Datenbank: 2423 · 2423-71-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationPhenol, 2,6-dimethyl-4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29089990
RTECS-Nr.: ZE8225000
risk_code: 36/37/38
Toxizität: mouse,LDLo,intraperitoneal,500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 64, 1954.
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids