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2,3,4-Trinitrotoluene
[CAS# 602-29-9]

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Identification
Name 2,3,4-Trinitrotoluene
Synonyms 1-Methyl-2,3,4-Trinitro-Benzene; 2,3,4-Trinitrotoluene; 4-05-00-00872 (Beilstein Handbook Reference)
Molecular Structure CAS#: 602-29-9, 2,3,4-Trinitrotoluene
Molecular Formula C7H5N3O6
Molecular Weight 227.13
CAS Registry Number 602-29-9
SMILES C1=C([N+]([O-])=O)C(=C([N+]([O-])=O)C(=C1)C)[N+]([O-])=O
InChI 1S/C7H5N3O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h2-3H,1H3
InChIKey FPKOPBFLPLFWAD-UHFFFAOYSA-N
Properties
Density 1.608g/cm3 (Cal.)
Boiling point 431.787°C at 760 mmHg (Cal.)
Flash point 231.483°C (Cal.)
References
(1) Chakkooth Vijayakumar, Gerard Tobin, Wolfgang Schmitt, Mi-Jeong Kim and Masayuki Takeuchi. Detection of explosive vapors with a charge transfer molecule: self-assembly assisted morphology tuning and enhancement in sensing efficiency, Chem. Commun., 2010, 46, 874.
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