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CAS No.: | 186517-41-9 |
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Name: | 3-CHLORO-2-FLUORO-6-(TRIFLUOROMETHYL)BENZOIC ACID |
Molecular Structure: | |
Formula: | C8H3ClF4O2 |
Molecular Weight: | 242.557 |
Synonyms: | 3-Chloro-2-fluoro-6-trifluoromethylbenzoicacid; |
EINECS: | -0 |
Density: | 1.599 g/cm3 |
Melting Point: | 96-98 °C |
Boiling Point: | 263.2 °C at 760 mmHg |
Flash Point: | 113 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 3.19610 |
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The Benzoic acid,3-chloro-2-fluoro-6-(trifluoromethyl)-, with the CAS registry number 186517-41-9, is also known as 5-Chloro-α,α,α,6-tetrafluoro-o-toluic acid. This chemical's molecular formula is C8H3ClF4O2 and molecular weight is 242.5548. Its IUPAC name is called 3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid.
Physical properties of Benzoic acid,3-chloro-2-fluoro-6-(trifluoromethyl)-: (1)ACD/LogP: 3.86; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): 0.71; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.95; (7)ACD/KOC (pH 7.4): 2.13; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.479; (12)Molar Refractivity: 43.05 cm3; (13)Molar Volume: 151.6 cm3; (14)Surface Tension: 35.2 dyne/cm; (15)Density: 1.599 g/cm3; (16)Flash Point: 113 °C; (17)Enthalpy of Vaporization: 52.93 kJ/mol; (18)Boiling Point: 263.2 °C at 760 mmHg; (19)Vapour Pressure: 0.00526 mmHg at 25°C.
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.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C(=C1C(F)(F)F)C(=O)O)F)Cl
(2)InChI: InChI=1S/C8H3ClF4O2/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H,14,15)
(3)InChIKey: PCNHWBAPTNAREE-UHFFFAOYSA-N