Trinitromethane

HCID 10602

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 517-25-9
Standard SMILES: O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
InChIKey: LZGVDNRJCGPNDS-UHFFFAOYSA-N
Molecular formula: CHN3O6
Average molar mass: 151.04 g/mol
Monoisotopic mass: 150.98653476

Names & identifiers

Preferred name: Trinitromethane
IUPAC: trinitromethane
English name: trinitromethane
Molecular formula: CHN3O6
Molecular weight: 151.04

Names & synonyms

TrinitromethaneMethane, trinitro-NITROFORMUNII-Q5IR4EM1R0EINECS 208-236-8Q5IR4EM1R0BRN 1708361TRINITROMETHANE [MI]DTXSID30601604-01-00-00107 (Beilstein Handbook Reference)Methane, trinitroRefChem:191840

Show more names

trinitro-methan

DTXCID1041057208-236-8517-25-9Trinitromethane [Forbidden]nitro formSCHEMBL502161SCHEMBL3138751EX-A14975

Database identifiers

CAS: 517-25-9
PubChem CID: 10602
DTXSID: DTXSID3060160
UNII: Q5IR4EM1R0
EC Number: 208-236-8
Nikkaji: J2.628J

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 137 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

Physical DescriptionWhite solid; mp = 15 deg C; [Merck Index]

Physicochemical properties

Melting point: 15 °; · 15°; mp 50°
Boiling point: 272.98 °C · 272.98°C (rough estimate)
Density: 425 · d425 (liq) 1.469
refractive index: 1.4451 · 1.4451 (estimate)
pka: 1 · pK1:0.17 (20°C)
Specific Heat Capacity: 0.89 J/ · Cp(gas): 0.89 J/(g·K), at 25℃
FDA UNII: 5 IR4EM1R0 · Q5IR4EM1R0
EPA Substance Registry System: Methane, trinitro- (517-25-9)
RIDADR: 473 · 0473
TSCA: TSCA listed
HazardClass: 1.1 A · 1.1A

Safety & regulation

Hazard information

Hazards Summary · 1 item

Causes somnolence, conjunctive irritation, corneal damage, and other cardiac and gastrointestinal changes in acute inhalation studies of cats; Causes lachrymation, general anesthesia, ataxia, dyspnea, respiratory depression, other liver changes, changes in renal tubules, and hemorrhage in acute inhalation studies of mice and rats; Causes impaired liver function tests, changes in renal tubules, emphysema, proteinuria, and changes in recordings from peripheral motor nerve in repeated-dose inhalation studies of rats; [RTECS] Decomposes above 25 deg C; A mild eye and mucous membrane irritant; [Merck Index] See Nitromethane.

DOT Hazard Classification · 2 items

Trinitromethane

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

Toxicology

Adverse EffectsNeurotoxin - Other CNS neurotoxin；Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Toxicity DataLC50 (mouse) = 800 mg/m3/2hr