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| CAS No.: | 701-49-5 |
|---|---|
| Name: | 4-Fluoro-n-methylbenzamide |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C8H8FNO |
| Molecular Weight: | 153.156 |
| Synonyms: | Benzamide, 4-fluoro-N-methyl-; |
| Density: | 1.142 g/cm3 |
| Melting Point: | 133-134 °C |
| Boiling Point: | 276.2 °C at 760 mmHg |
| Flash Point: | 120.9 °C |
| PSA: | 29.10000 |
| LogP: | 1.57620 |
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- Total:28 Page 1 of 1 1
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Specification
The 4-Fluoro-n-methylbenzamide, with the CAS registry number 701-49-5, is also called Benzamide, 4-fluoro-N-methyl-. It belongs to the following product categories: Blocks; Carboxes; Fluoro Compounds. And the molecular formula of the chemical is C8H8FNO.
The characteristics of 4-Fluoro-n-methylbenzamide are as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.45; (6)ACD/BCF (pH 7.4): 9.45; (7)ACD/KOC (pH 5.5): 173.67; (8)ACD/KOC (pH 7.4): 173.67; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 39.86 cm3; (15)Molar Volume: 133.9 cm3; (16)Polarizability: 15.8×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.142 g/cm3; (19)Flash Point: 120.9 °C; (20)Enthalpy of Vaporization: 51.47 kJ/mol; (21)Boiling Point: 276.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00486 mmHg at 25°C.
Preparation of 4-Fluoro-n-methylbenzamide: This chemical can be prepared by fluorosulfuric acid methyl ester and 4-fluoro-benzonitrile. The reaction time is 70 hours with temperature of 20°C, and the yield is about 46%.
Uses of 4-Fluoro-n-methylbenzamide: It can react with (3,4-dimethoxy-phenyl)-acetic acid to produce 1-(4-fluoro-phenyl)-6,7-dimethoxy-2-methyl-2H-isoquinolin-3-one. This reaction will need reagent phosphoryl chloride. The reaction time is 5 hours with heating, and the yield is about 56%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(F)cc1)NC
(2)InChI: InChI=1/C8H8FNO/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)
(3)InChIKey: PIHJUDHVYWCZLS-UHFFFAOYAL