2-methyl-1,3,5-trinitrobenzene

• ChemBase编号: 1451
• 分子式: C7H5N3O6
• 平均质量: 227.1311
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3,5-trinitrobenzene
• IUPAC传统名: α-tnt; ?±-tnt
• 别名: 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

登记号

• CAS号: 118-96-7
• EC号: 204-289-6
• PubChem SID: 46507069; 160964910
• PubChem CID: 8376; 11763
• CHEMBL: 1236345
• Chemspider ID: 8073
• DrugBank ID: DB01676
• KEGG ID: C16391
• 美国药典/FDA物质标识码: H43RF5TRM5
• 维基百科标题: Trinitrotoluene

理论计算性质

JChem

• Acid pKa: 16.991156
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.30662
• LogD (pH = 7.4): 2.30662
• Log P: 2.30662
• 摩尔折射率: 53.0733 cm^3
• 极化性: 18.076805 Å^3
• 极化表面积: 137.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.5
• LOG S: -3.47
• 溶解度: 7.78e-02 g/l

分子性质

理化性质

• 溶解度: 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
• 外观: Pale yellow. Loose "needles", flakes or prills before melt-casting. A solid block after being poured into a casing.
• 熔点: 80.35 °C
• 沸点: 240 °C (Decomposes)
• 闪点: 167°C
• 密度: 1.654 g/cm^3
• 疏水性(logP): 1.60 [HANSCH,C ET AL. (1995)]

安全信息

• RTECS编号: XU0175000
• 欧盟危险性物质标志: 爆炸性(Explosive) (E); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 0209 – Dry or wetted with < 30% water; 0388, 0389 – Mixtures with trinitrobenzene, hexanitrostilbene
• 危险公开号: R2, R23/24/25, R33, R51/53
• 安全公开号: S1/2, S35, S45, S61
• 欧盟危险品索引: 609-008-00-4
• NFPA704:
  

  4

  2

  4
• 爆速: 6900 m/s
• 摩擦感度: Insensitive to 353 N
• 撞击感度: Insensitive
• TNT当量: 1.00

详细说明

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