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| CAS No.: | 445-28-3 |
|---|---|
| Name: | 2-Fluorobenzamide |
| Article Data: | 55 |
| Molecular Structure: | |
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| Formula: | C7H6FNO |
| Molecular Weight: | 139.129 |
| Synonyms: | Benzamide,o-fluoro- (6CI,7CI,8CI);2-Carbamoyl-1-fluorobenzene;2-Fluorobenzamide;o-Fluorobenzamide;o-Fluorobenzoic acid amide; |
| EINECS: | 207-157-6 |
| Density: | 1.238 g/cm3 |
| Melting Point: | 117-119 °C(lit.) |
| Boiling Point: | 238.4 °C at 760 mmHg |
| Flash Point: | 98 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 43.09000 |
| LogP: | 1.62490 |
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Specification
The CAS register number of 2-Fluorobenzamide is 445-28-3. It also can be called as Benzamide, 2-fluoro- and the IUPAC name about this chemical is 2-fluorobenzamide. The molecular formula about this chemical is C7H6FNO and the molecular weight is 139.13. It belongs to the following product categories, such as Anilines, Amides & Amines; Fluorine Compounds; Amides; Carbonyl Compounds; Organic Building Blocks and so on.
Physical properties about 2-Fluorobenzamide are: (1)ACD/LogP: 0.64; (2)ACD/LogD (pH 5.5): 0.64; (3)ACD/LogD (pH 7.4): 0.64; (4)ACD/BCF (pH 5.5): 1.8; (5)ACD/BCF (pH 7.4): 1.8; (6)ACD/KOC (pH 5.5): 53.11; (7)ACD/KOC (pH 7.4): 53.11; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 20.31Å2; (12)Index of Refraction: 1.538; (13)Molar Refractivity: 35.17 cm3; (14)Molar Volume: 112.3 cm3; (15)Polarizability: 13.94x10-24cm3; (16)Surface Tension: 43.6 dyne/cm; (17)Enthalpy of Vaporization: 47.52 kJ/mol; (18)Boiling Point: 238.4 °C at 760 mmHg; (19)Vapour Pressure: 0.0426 mmHg at 25°C.
Preparation: this chemical can be prepared by urea and 2-fluoro-benzoic acid. This reaction will need reagent HCOOH. The reaction time is 2 hour(s) with reaction temperature of 130 - 180 ℃. The yield is about 40%.
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Uses of 2-Fluorobenzamide: it can be used to produce 2-phenoxy-benzoic acid amide with phenol at temperature of 140 ℃. This reaction will need reagent KF*Al2O3, 18-crown-6 and solvent dimethylsulfoxide with reaction time of 48 hours. The yield is about 66%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1F)N
(2)InChI: InChI=1/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
(3)InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
(5)Std. InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 1110mg/kg (1110mg/kg) | Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994. |