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Basic Information
CAS No.: 602-29-9
Name: 2,3,4-TRINITROTOLUENE
Article Data: 16
Molecular Structure:
Molecular Structure of 602-29-9 (2,3,4-TRINITROTOLUENE)
Formula: C7H5N3O6
Molecular Weight: 227.133
Synonyms: Toluene,2,3,4-trinitro- (8CI);1-Methyl-2,3,4-trinitrobenzene;2,3,4-Trinitrotoluene;
Density: 1.608 g/cm3
Melting Point: 112°C
Boiling Point: 431.8 °C at 760 mmHg
Flash Point: 231.5 °C
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Specification

The Benzene, 1-methyl-2, 3, 4-trinitro-, with the CAS registry number 602-29-9, is also known as 2, 3, 4-Trinitrotoluene. This chemical's molecular formula is C7H5N3O6 and molecular weight is 227.13. What's more, its IUPAC name is 1-Methyl-2, 3, 4-trinitrobenzene. Besides, this chemical's classification code is Mutation Data.

Physical properties about Benzene, 1-methyl-2, 3, 4-trinitro- are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.16; (6)ACD/BCF (pH 7.4): 24.16; (7)ACD/KOC (pH 5.5): 340.15; (8)ACD/KOC (pH 7.4): 340.15; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 137.46 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 50.71 cm3; (15)Molar Volume: 141.2 cm3; (16)Polarizability: 20.1×10-24 cm3; (17)Surface Tension: 71.9 dyne/cm; (18)Density: 1.608 g/cm3; (19)Flash Point: 231.5 °C; (20)Enthalpy of Vaporization: 66.09 kJ/mol; (21)Boiling Point: 431.8 °C at 760 mmHg; (22)Vapour Pressure: 2.94E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1c(c(ccc1C)[N+]([O-])=O)[N+]([O-])=O
(2) InChI: InChI=1/C7H5N3O6/c1-4-2-3-5(8(11)12)7(10(15)16)6(4)9(13)14/h2-3H,1H3
(3) InChIKey: FPKOPBFLPLFWAD-UHFFFAOYAR