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Name |
3,4-Dichloro-6-(trifluoromethyl)toluene |
EINECS | 1533716-785-6 |
CAS No. | 74483-51-5 | Density | 1.404 g/cm3 |
PSA | 0.00000 | LogP | 4.32060 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H5Cl2F3 | Boiling Point | 201.5 °C at 760 mmHg |
Molecular Weight | 229.029 | Flash Point | 88.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
4,5-Dichloro-2-methyltrifluorotoluene; |
Article Data | 2 |
3,4-Dichlorotoluene
1,2-Cl2-4-CF3-5-MeC6H2
Conditions | Yield |
---|---|
With hydrogen fluoride In tetrachloromethane | 74% |
Conditions | Yield |
---|---|
With hydrogen fluoride at 115℃; for 12h; Yield given. Yields of byproduct given; |
The IUPAC name of 3,4-Dichloro-6-(trifluoromethyl)toluene is 1,2-dichloro-4-methyl-5-(trifluoromethyl)benzene. With the CAS registry number 74483-51-5, it is also named as 4,5-Dichloro-2-methyltrifluorotoluene. It is colorless to light brown crystals. In addition, its molecular formula is C8H5Cl2F3 and molecular weight is 229.03.
The other characteristics of 3,4-Dichloro-6-(trifluoromethyl)toluene can be summarized as: (1)ACD/LogP: 4.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.58; (4)ACD/LogD (pH 7.4): 4.58; (5)ACD/BCF (pH 5.5): 1787.7; (6)ACD/BCF (pH 7.4): 1787.7; (7)ACD/KOC (pH 5.5): 7406.1; (8)ACD/KOC (pH 7.4): 7406.1; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.474; (13)Molar Refractivity: 45.84 cm3; (14)Molar Volume: 163.1 cm3; (15)Polarizability: 18.17×10-24cm3; (16)Surface Tension: 27.5 dyne/cm; (17)Density: 1.404 g/cm3; (18)Flash Point: 88.3 °C; (19)Enthalpy of Vaporization: 41.98 kJ/mol; (20)Boiling Point: 201.5 °C at 760 mmHg; (21)Vapour Pressure: 0.437 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(c(cc1Cl)C(F)(F)F)C
(2)InChI: InChI=1/C8H5Cl2F3/c1-4-2-6(9)7(10)3-5(4)8(11,12)13/h2-3H,1H3
(3)InChIKey: OARYHYOOIUIKFZ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H5Cl2F3/c1-4-2-6(9)7(10)3-5(4)8(11,12)13/h2-3H,1H3
(5)Std. InChIKey: OARYHYOOIUIKFZ-UHFFFAOYSA-N