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CAS No.: | 54507-44-7 |
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Name: | 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H4F3IO2 |
Molecular Weight: | 316.018 |
Synonyms: | Benzoic acid, 2-iodo-4-(trifluoromethyl)-; |
Density: | 2.005 g/cm3 |
Boiling Point: | 300.8 °C at 760 mmHg |
Flash Point: | 135.7 °C |
PSA: | 37.30000 |
LogP: | 3.00820 |
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The 2-Iodo-4-trifluoromethylbenzoic acid, with the CAS registry number 54507-44-7, is also known as Benzoic acid, 2-iodo-4-(trifluoromethyl)-. This chemical's molecular formula is C8H4F3IO2 and molecular weight is 315.920807. Its IUPAC name is called 2-iodo-4-(trifluoromethyl)benzoic acid.
Physical properties of 2-Iodo-4-trifluoromethylbenzoic acid: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): 0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.95; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 51.06 cm3; (14)Molar Volume: 157.5 cm3; (15)Surface Tension: 42.4 dyne/cm; (16)Density: 2.005 g/cm3; (17)Flash Point: 135.7 °C; (18)Enthalpy of Vaporization: 57.12 kJ/mol; (19)Boiling Point: 300.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000486 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)I)C(=O)O
(2)InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)
(3)InChIKey: WCLYLTXCKMZNOH-UHFFFAOYSA-N