2-methyl-1,3,5-trinitrobenzene

• ChemBase ID: 1451
• Molecular Formular: C7H5N3O6
• Molecular Mass: 227.1311
• Monoisotopic Mass: 227.0178349
• SMILES: c1(C)c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
• InChIKey: SPSSULHKWOKEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3,5-trinitrobenzene
• IUPAC Traditional name: α-tnt; ?±-tnt
• Synonyms: Trilite; Tolite; Trinol; Trotyl; Tritolo; Tritolol; Triton; Tritone; Trotol; Trinitrotoluol; 2,4,6-Trinitromethylbenzene; TNT; 2,4,6-TNT; 2,4,6-trinitrotoluene; 2,4,6-Trinitrotoluol; α-TNT; Trinitrotoluene

Database IDs

• CAS Number: 118-96-7
• EC Number: 204-289-6
• PubChem SID: 46507069; 160964910
• PubChem CID: 8376; 11763
• CHEMBL: 1236345
• Chemspider ID: 8073
• DrugBank ID: DB01676
• KEGG ID: C16391
• Unique Ingredient Identifier: H43RF5TRM5
• Wikipedia Title: Trinitrotoluene

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.991156
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.30662
• LogD (pH = 7.4): 2.30662
• Log P: 2.30662
• Molar Refractivity: 53.0733 cm^3
• Polarizability: 18.076805 Å^3
• Polar Surface Area: 137.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.5
• LOG S: -3.47
• Solubility (Water): 7.78e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.115 mg/mL at 23 oC [PHELAN,JM & BARNETT,JL (2001)]; 0.13 g/L (20 °C) in water; soluble in ether, acetone, benzene, pyridine
• Apperance: Pale yellow. Loose "needles", flakes or prills before melt-casting. A solid block after being poured into a casing.
• Melting Point: 80.35 °C
• Boiling Point: 240 °C (Decomposes)
• Flash Point: 167°C
• Density: 1.654 g/cm^3
• Hydrophobicity(logP): 1.60 [HANSCH,C ET AL. (1995)]

Safety Information

• RTECS: XU0175000
• European Hazard Symbols: Explosive (E); Nature polluting (N); Toxic (T)
• UN Number: 0209 – Dry or wetted with < 30% water; 0388, 0389 – Mixtures with trinitrobenzene, hexanitrostilbene
• Risk Statements: R2, R23/24/25, R33, R51/53
• Safety Statements: S1/2, S35, S45, S61
• EU Index: 609-008-00-4
• NFPA704:
  

  4

  2

  4
• Explosive Velocity: 6900 m/s
• Friction Sensitivity: Insensitive to 353 N
• Shock Sensitivity: Insensitive
• RE Factor: 1.00

DETAILS

DrugBank - DB01676

• Drug Groups: experimental
• Description: A 2,4,6-trinitrotoluene is an explosive chemical that can cause skin irritation and other toxic consequences. [PubChem]
• External Links: Wikipedia