CAS 594-70-7 2-Methyl-2-nitropropane (HCID 11672)

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Basic information

CAS: 594-70-7
Standard SMILES: CC(C)(C)[N+](=O)[O-]
InChIKey: AIMREYQYBFBEGQ-UHFFFAOYSA-N
Molecular formula: C4H9NO2
Average molar mass: 103.12 g/mol
Monoisotopic mass: 103.06332853

Names & identifiers

Preferred name: 2-Methyl-2-nitropropane
IUPAC: 2-methyl-2-nitropropane
English name: 2-Methyl-2-nitropropane
Molecular formula: C4H9NO2
Molecular weight: 103.12

Names & synonyms

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

Show more names

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

9DKH5L679ZNSC-3651(CH3)3CNO2DTXSID0060488NitrotertbutanetertNitrobutane2Nitroisobutane2Nitro2methylpropane

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 76.7

Experimental & physicochemical properties

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]

Physicochemical properties

Melting point: 24 °C · 24 °C
Boiling point: 126 · 126-127 °C (lit.)
Density: 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4(lit.)
Flash point: 67 °F · 67 °F
storage temp.: Flammables area
form: Crystalline Powder, Crystals, or Flakes
color: White

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29049090
risk_code: 11-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-26-36/37/39-37/39
hazard_class: 4.1
Storage Class: 3 - Flammable liquids
packing_group: II

Chemistry & industry

Uses & manufacturing

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

Applications

Uses2-Methyl-2-nitropropane is a useful reagent in the preparation of various other chemical compounds including amines, alkynylnitrones, amides and nitriles.

General DescriptionPhotodissociation of 2-methyl-2-nitropropane at 193 and 248nm leads to the formation of OH fragment and electronically excited NO2. Hydrolysis reaction of 2-methyl-2-nitropropane in the presence of platinum-alumina catalyst yields N2O.