Nitro-tert-butan

2-Methyl-2-nitropropane

HCID 11672CAS 594-70-7

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Grundinformationen

Standard-SMILES: CC(C)(C)[N+](=O)[O-]
InChIKey: AIMREYQYBFBEGQ-UHFFFAOYSA-N
Summenformel: C4H9NO2
Durchschnittliche Molmasse: 103,12 g/mol
Monoisotopische Masse: 103,06332853

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-2-nitropropane
IUPAC: 2-methyl-2-nitropropane
Lokaler Name: Nitro-tert-butan
Englischer Name: 2-Methyl-2-nitropropane
Summenformel: C4H9NO2
Molmasse: 103.12

Namen und Synonyme

2-METHYL-2-NITROPROPANE594-70-72-NitroisobutanePropane, 2-methyl-2-nitro-Trimethylnitromethane2-Nitro-2-methylpropanetert-Nitrobutane1,1-Dimethyl-1-nitroethaneCCRIS 5044NSC 3651EINECS 209-851-4UNII-9DKH5L679Z

Weitere Namen anzeigen

nitrotert-butaneNitro-tert.-butant-Nitrobutane (t-NB)tert-Nitrobutane,98+%Trimethylnitro-methanePF-07321332 Impurity 7

9DKH5L679ZNSC-3651(CH3)3CNO2DTXSID0060488NitrotertbutanetertNitrobutane2Nitroisobutane2Nitro2methylpropane

Datenbank-Bezeichner

CAS: 594-70-7
PubChem CID: 11672
DTXSID: DTXSID0060488
UNII: 9DKH5L679Z
EC Number: 209-851-4
Nikkaji: J471E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 76,7

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aliphatic

SpringerMaterials PropertiesSchoenflies notation

LogP1.01

Physical DescriptionMelting point = 26.23 deg C; [ChemIDplus] Colorless liquid; [Acros Organics MSDS] Colorless low melting solid; mp = 27-31 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 24 °C · 24 °C
Siedepunkt: 126 · 126-127 °C (lit.)
Dichte: 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4(lit.)
Flammpunkt: 67 °F · 67 °F
storage temp.: Flammables area
Aggregatzustand: Crystalline Powder, Crystals, or Flakes
Farbe: White
Wasserlöslichkeit: Insoluble
BRN: 1744184 · 1744184
Dielectric constant: 23.68 · 23.68
InChI: 1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
InChIKey: AIMREYQYBFBEGQ-UHFFFAOYSA-N
SMILES: CC(C)(C)[N+]([O-])=O
NIST chemische Informationen: 2 · Propane, 2-methyl-2-nitro-(594-70-7)
EPA chemische Informationen: 2 · Propane, 2-methyl-2-nitro- (594-70-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (86.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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.

Gefahrenhinweise

Hazards SummaryMay cause irritation, CNS depression, and cardiac disturbances; [Acros Organics MSDS] An irritant; [Alfa Aesar MSDS] See 2-Nitropropane, a primary hepatotoxin.

Hazard Classes and CategoriesFlam. Liq. 2 (86.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29049090
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36/37/39-37/39
hazard_class: 4.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropane, 2-methyl-2-nitro-: INACTIVE

Anwendungen

Verwenden2-Methyl-2-nitropropane is a useful reagent in the preparation of various other chemical compounds including amines, alkynylnitrones, amides and nitriles.