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8003-94-9

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Basic Information
CAS No.: 8003-94-9
Name: 2,3,5(or 2,3,6)-Trichlorobenzoic acid
Molecular Structure:
Molecular Structure of 8003-94-9 (2,3,5(or 2,3,6)-Trichlorobenzoic acid)
Formula: C7H3Cl3O2
Molecular Weight: 225.4565
Synonyms: Benzoic acid, 2,3,5(or 2,3,6)-trichloro-;2,3,5-trichlorobenzoic acid;
Density: 1.635 g/cm3
Boiling Point: 329.4 °C at 760 mmHg
Flash Point: 153 °C
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    8003-94-9

    2,3,5(or 2,3,6)-Trichlorobenzoic acid cas 8003-94-9

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  • 2,3,5(or 2,3,6)-Trichlorobenzoic acid

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    8003-94-9

    2,3,5(or 2,3,6)-Trichlorobenzoic acid

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Specification

The 2,3,5(or 2,3,6)-Trichlorobenzoic acid is an organic compound with the formula C7H3Cl3O2. The IUPAC name of this chemical is 2,3,5-trichlorobenzoic acid. With the CAS registry number 8003-94-9, it is also named as Benzoic acid, 2,3,5(or 2,3,6)-trichloro-. In addition, the moelcular weight is 225.4565.

The other characteristics of 2,3,5(or 2,3,6)-Trichlorobenzoic acid can be summarized as: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.31; (8)ACD/KOC (pH 7.4): 2.16; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 47.86 cm3; (15)Molar Volume: 137.8 cm3; (16)Surface Tension: 56 dyne/cm; (17)Enthalpy of Vaporization: 60.37 kJ/mol; (18)Vapour Pressure: 7.14E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 223.919862; (21)MonoIsotopic Mass: 223.919862; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 12; (24)Complexity: 186.

People can use the following data to convert to the molecule structure. 
1. SMILES:Clc1c(C(=O)O)cc(Cl)cc1Cl
2. InChI:InChI=1/C7H3Cl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
3. InChIKey:CGFDSIZRJWMQPP-UHFFFAOYAY
4. Std. InChI:InChI=1S/C7H3Cl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
5. Std. InChIKey:CGFDSIZRJWMQPP-UHFFFAOYSA-N