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CAS No.: | 19336-75-5 |
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Name: | 2-[[(2-FLUOROPHENYL)AMINO]CARBONYL]-BENZOIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C14H10FNO3 |
Molecular Weight: | 259.237 |
Synonyms: | N-(2-Fluoro-phenyl)-phthalamic acid;NSC 164306; |
Density: | 1.4 g/cm3 |
Boiling Point: | 351 °C at 760 mmHg |
Flash Point: | 166.1 °C |
PSA: | 66.40000 |
LogP: | 2.84920 |
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The Benzoic acid, 2-[[(2-fluorophenyl)amino]carbonyl]-, with the CAS registry number 19336-75-5, is also known as N-(2-Fluoro-phenyl)-phthalamic acid. This chemical's molecular formula is C14H10FNO3 and molecular weight is 259.23. What's more, its IUPAC name is 2-[(2-Fluorophenyl)carbamoyl]benzoic acid.
Physical properties about Benzoic acid, 2-[[(2-fluorophenyl)amino]carbonyl]- are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.4; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.653; (12)Molar Refractivity: 67.75 cm3; (13)Molar Volume: 185 cm3; (14)Polarizability: 26.85×10-24 cm3; (15)Surface Tension: 60.5 dyne/cm; (16)Density: 1.4 g/cm3; (17)Flash Point: 166.1 °C; (18)Enthalpy of Vaporization: 62.86 kJ/mol; (19)Boiling Point: 351 °C at 760 mmHg; (20)Vapour Pressure: 1.58E-05 mmHg at 25 °C.
Preparation of Benzoic acid, 2-[[(2-fluorophenyl)amino]carbonyl]-: this chemical is prepared by reaction of Phthalic acid anhydride with 2-Fluoro-aniline at microwave irradiation. The reaction time is 2 minutes with reaction temperature of 135 °C. The yield is about 88 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccccc1F)c2ccccc2C(=O)O
(2) InChI: InChI=1/C14H10FNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h1-8H,(H,16,17)(H,18,19)
(3) InChIKey: NCAMTWLAPLDJCF-UHFFFAOYAP