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2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene

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Name

2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene

EINECS N/A
CAS No. 115571-69-2 Density 1.566 g/cm3
PSA 45.82000 LogP 4.75200
Solubility N/A Melting Point N/A
Formula C8H4Cl2F3NO2 Boiling Point 288.4 °C at 760 mmHg
Molecular Weight 274.02 Flash Point 128.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 115571-69-2 (2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene) Hazard Symbols N/A
Synonyms

2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene;

 

2,4-Dichloro-5-trifluoromethyl-3-nitrotoluene 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

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