CAS 600-40-8 1,1-Dinitroethane (HCID 61150)

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Basic information

CAS: 600-40-8
Standard SMILES: CC([N+](=O)[O-])[N+](=O)[O-]
InChIKey: LKKHEZBRRGJBGH-UHFFFAOYSA-N
Molecular formula: C2H4N2O4
Average molar mass: 120.06 g/mol
Monoisotopic mass: 120.01710661

Names & identifiers

Preferred name: 1,1-Dinitroethane
IUPAC: 1,1-dinitroethane
English name: 1,1-DINITROETHANE
Molecular formula: C2H4N2O4
Molecular weight: 120.06

Names & synonyms

1,1-DINITROETHANEEthane, 1,1-dinitro-5CTY3X4E7XNSC-16150DTXSID80208704RefChem:71117DTXCID90131195684-723-2600-40-81,1-dinitro-ethaneNSC 16150BRN 1758537

Show more names

DinitroethaneNSC161501,1-Dinitroethane (dry) [Forbidden]1,1-Dinitroethane (dry)UNII-5CTY3X4E7XWLN: WNY1&NW4-01-00-00174 (Beilstein Handbook Reference)SCHEMBL828673

Database identifiers

CAS: 600-40-8
PubChem CID: 61150
DTXSID: DTXSID80208704
UNII: 5CTY3X4E7X
EC Number: 684-723-2
Nikkaji: J53.953H

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 91.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 96.2

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 39.5 °C · 39.5°C (estimate)
Boiling point: 185.55 °C · 185.55°C
Density: 1.349 · 1.3490
refractive index: 1.4468 · 1.4468 (estimate)
pka: 1 · pK1:5.21 (25°C)
CAS DataBase Reference: 600 · 600-40-8
FDA UNII: 5 CTY3X4E7X · 5CTY3X4E7X
Symbol(GHS): 6 · GHS06,GHS01,GHS02,GHS05
Signal word: Danger
Hazard statements: 201 · H201-H318-H301
Precautionary statements: 264 · P264-P270-P301+P310-P321-P330-P405-P501-P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H201 (100%): (Deleted) Explosive; mass explosion hazard [Danger Explosives]

P210, P230, P240, P250, P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P370+P380, P372, P373, P401, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

DOT Hazard Classification · 2 items

1,1-Dinitroethane (dry)

Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)

Hazard Classes and CategoriesExpl. 1.1 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS06,GHS01,GHS02,GHS05
Hazard statements: H201-H318-H301
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P210-P230-P240-P250-P280-P370+P380-P372-P373-P401-P501-P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses1,1-Dinitroethane has been found to be a proton donor in hydrogen bonding and can be useful in NMR study of CHN hydrogen bond and proton transfer. It can also be useful in studies of detonation failure and thermal explosion.