CAS No.115571-69-2,2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115571-69-2
Name:	2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene

Formula:	C₈H₄Cl₂F₃NO₂
Molecular Weight:	274.02
Synonyms:	2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene;
Density:	1.566 g/cm³
Boiling Point:	288.4 °C at 760 mmHg
Flash Point:	128.2 °C
PSA:	45.82000
LogP:	4.75200

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Specification

The systematic name of 2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene is Benzene, 2,4-dichloro-1-methyl-3-nitro-5-(trifluoromethyl)-. With the CAS registry number 115571-69-2, it is also named as 2,4-Dichloro-3-nitro-5-methylbenzotrifluoride. In addition, its molecular formula is C₈H₄Cl₂F₃NO₂ and molecular weight is 274.02.

The other characteristics of 2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene can be summarized as: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.08; (4)ACD/LogD (pH 7.4): 4.08; (5)H bond acceptors: 3; (6)H bond donors: 0; (7)Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.82 Å²; (9)Index of Refraction: 1.51; (10)Molar Refractivity: 52.39 cm³; (11)Molar Volume: 174.9 cm³; (12)Polarizability: 20.77×10^-24cm³; (13)Surface Tension: 36.2 dyne/cm; (14)Density: 1.566 g/cm³; (15)Flash Point: 128.2 °C; (16)Enthalpy of Vaporization: 50.64 kJ/mol; (17)Boiling Point: 288.4 °C at 760 mmHg; (18)Vapour Pressure: 0.00407 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:FC(F)(F)c1cc(C)c(Cl)c([N+]([O-])=O)c1Cl
InChI:InChI=1/C8H4Cl2F3NO2/c1-3-2-4(8(11,12)13)6(10)7(5(3)9)14(15)16/h2H,1H3
InChIKey:BAKKEOPYMZSUQG-UHFFFAOYAI
Std. InChI:InChI=1S/C8H4Cl2F3NO2/c1-3-2-4(8(11,12)13)6(10)7(5(3)9)14(15)16/h2H,1H3
Std. InChIKey:BAKKEOPYMZSUQG-UHFFFAOYSA-N