2-Nitromesitylen

2-Nitromesitylene

HCID 69051CAS 603-71-4

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Grundinformationen

Standard-SMILES: Cc1cc(C)c([N+](=O)[O-])c(C)c1
InChIKey: SCEKDQTVGHRSNS-UHFFFAOYSA-N
Summenformel: C9H11NO2
Durchschnittliche Molmasse: 165,19 g/mol
Monoisotopische Masse: 165,07897859

Namen und Bezeichner

Bevorzugter Name: 2-Nitromesitylene
IUPAC: 1,3,5-trimethyl-2-nitrobenzene
Lokaler Name: 2-Nitromesitylen
Englischer Name: 2-NITROMESITYLENE
Summenformel: C9H11NO2
Molmasse: 165.19

Namen und Synonyme

2-Nitromesitylene1,3,5-Trimethyl-2-nitrobenzeneNitromesityleneBenzene, 1,3,5-trimethyl-2-nitro-EINECS 210-054-9AI3-08879DTXSID8060533SCEKDQTVGHRSNS-UHFFFAOYSA-RefChem:88730DTXCID0042791210-054-9InChI=1/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3

Weitere Namen anzeigen

Mesitylene,2-nitro-Nitromesitylene~99%2-Nitro-m-terphenyl2-Nitromesitylene,99%

SCEKDQTVGHRSNS-UHFFFAOYSA-N603-71-4Mesitylene, 2-nitro-Mononitromesitylene2,4,6-Trimethylnitrobenzene2,4,6-Trimethyl-1-nitrobenzene1,3,5-trimethyl-2-nitro-benzeneMFCD00007170

Datenbank-Bezeichner

CAS: 603-71-4
PubChem CID: 69051
DTXSID: DTXSID8060533
UNII: AKZ2NK5ME7
EC Number: 210-054-9
Nikkaji: J38.257D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 164

Physikochemische Eigenschaften

Schmelzpunkt: 41 · 41-44 °C(lit.)
Siedepunkt: 255 °C · 255 °C(lit.)
Dichte: 1.116 · 1.1160 (estimate)
Brechungsindex: 1.5278 · 1.5278 (estimate)
Flammpunkt: 187 °F · 187 °F
storage temp.: Store at room temperature
InChI: InChI=1S/C9H11NO2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
InChIKey: SCEKDQTVGHRSNS-UHFFFAOYSA-N
SMILES: C1(C)=CC(C)=CC(C)=C1[N+]([O-])=O
CAS Datenbank: 603 · 603-71-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · Benzene, 1,3,5-trimethyl-2-nitro- (603-71-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (93.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)；Acute Tox. 4 (93.2%)；Skin Irrit. 2 (95.5%)；Eye Irrit. 2 (97.7%)；Acute Tox. 4 (93.2%)；STOT SE 3 (93.2%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 1325
risk_code: 11-20/21/22-36/37/38
hazard_code: F,Xn
safety_code: 16-26-36/37/39
hazard_class: 4.1
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1,3,5-trimethyl-2-nitro-: ACTIVE

Anwendungen

Verwenden2-Nitromesitylene is a substituted nitrobenzene derivative used in medicine and functional healthy food, pharmaceutical compounds comprising substituted nitrobenzene derivatives for prevention and/or treatment of various diseases.