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Name |
2,3,5(or 2,3,6)-Trichlorobenzoic acid |
EINECS | N/A |
CAS No. | 8003-94-9 | Density | 1.635 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H3Cl3O2 | Boiling Point | 329.4 °C at 760 mmHg |
Molecular Weight | 225.4565 | Flash Point | 153 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzoic acid, 2,3,5(or 2,3,6)-trichloro-;2,3,5-trichlorobenzoic acid; |
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