2-CHLORO-3-(TRIFLUOROMETHYL)BENZOIC ACID

The Benzoic acid,2-chloro-3-(trifluoromethyl)-, with the CAS registry number 39226-97-6, is also known as MolPort-000-153-617. It belongs to the product categories of Blocks; Carboxes; FluoroCompounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. This chemical's molecular formula is C₈H₄ClF₃O₂ and molecular weight is 224.56. Its IUPAC name is called 2-chloro-3-(trifluoromethyl)benzoic acid. 

Physical properties of Benzoic acid,2-chloro-3-(trifluoromethyl)-: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.495; (13)Molar Refractivity: 43.05 cm³; (14)Molar Volume: 147.4 cm³; (15)Surface Tension: 36.5 dyne/cm; (16)Density: 1.523 g/cm³; (17)Flash Point: 123.3 °C; (18)Enthalpy of Vaporization: 54.82 kJ/mol; (19)Boiling Point: 280.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00182 mmHg at 25°C.

Preparation of Benzoic acid,2-chloro-3-(trifluoromethyl)-: this chemical can be prepared by 1-chloro-2-trifluoromethyl-benzene and carbon dioξde. This reaction will need reagent BuLi, TMEDA and solvent hexane, tetrahydrofuran. The reaction time is 1 hour with reaction temperature of -75 ℃. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. Wear suitable gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1)C(F)(F)F)Cl)C(=O)O
(2)InChI: InChI=1S/C8H4ClF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: AXOAWWUSRZCGKS-UHFFFAOYSA-N