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CAS No.: | 5813-86-5 |
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Name: | 3-METHOXYBENZAMIDE |
Article Data: | 74 |
Molecular Structure: | |
Formula: | C8H9NO2 |
Molecular Weight: | 151.165 |
Synonyms: | m-Anisamide(6CI,7CI,8CI);3-Methoxybenzamide;3MBA;NSC 209527;NSC 28589;m-Methoxybenzamide; |
EINECS: | 227-379-7 |
Density: | 1.143 g/cm3 |
Melting Point: | 132.5-135.5 °C(lit.) |
Boiling Point: | 280 °C at 760 mmHg |
Flash Point: | 146.8 °C |
Solubility: | Soluble in water. |
PSA: | 52.32000 |
LogP: | 1.49440 |
This chemical is called Benzamide, 3-methoxy-, and its systematic name is 3-methoxybenzamide. With the molecular formula of C8H9NO2, its molecular weight is 151.16. The CAS registry number of this chemical is 5813-86-5. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It should be sealed in the cool and dry place.
Other characteristics of the Benzamide, 3-methoxy- can be summarised as followings: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 2.61; (6)ACD/BCF (pH 7.4): 2.61; (7)ACD/KOC (pH 5.5): 69.09; (8)ACD/KOC (pH 7.4): 69.09; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 41.86 cm3; (15)Molar Volume: 132.1 cm3; (16)Polarizability: 16.59×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Density: 1.143 g/cm3; (19)Flash Point: 146.8 °C; (20)Enthalpy of Vaporization: 51.87 kJ/mol; (21)Boiling Point: 280 °C at 760 mmHg; (22)Vapour Pressure: 0.00388 mmHg at 25°C.
Production method of this chemical: The Benzamide, 3-methoxy- could be obtained by the reactant of 3-methoxy-benzonitrile. This reaction needs the reagent of sodium perborate tetrahydrate, water, and the solvent of methanol. The yield is 87 %. In addition, this reaction should be taken at the temperature of 50 °C.
Uses of this chemical: The Benzamide, 3-methoxy- could react with benzylmagnesium chloride, and obtain the 3-methoxy-deoxybenzoin. This reaction should be taken for 48 hours with the heating. The yield is 38 %.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1cc(OC)ccc1)N
2.InChI: InChI=1/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
3.InChIKey: VKPLPDIMEREJJF-UHFFFAOYAC
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mammal (species unspecified) | LD50 | unreported | 1gm/kg (1000mg/kg) | Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994. |