Products Categories
CAS No.: | 10388-19-9 |
---|---|
Name: | 3-IODOBENZAMIDE |
Article Data: | 27 |
Molecular Structure: | |
Formula: | C7H6INO |
Molecular Weight: | 247.035 |
Synonyms: | Benzamide,m-iodo- (7CI,8CI);3-Iodobenzamide;m-Iodobenzamide; |
Density: | 1.897 g/cm3 |
Melting Point: | 187 °C |
Boiling Point: | 322.5 °C at 760 mmHg |
Flash Point: | 148.9 °C |
PSA: | 43.09000 |
LogP: | 2.09040 |
The IUPAC name of Benzamide, 3-iodo- is 3-iodobenzamide. With the CAS registry number 10388-19-9, it is also named as m-Iodobenzamide. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Anilines, Amides & Amines; Iodine Compounds.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.61; (6)ACD/BCF (pH 7.4): 18.61; (7)ACD/KOC (pH 5.5): 282.13; (8)ACD/KOC (pH 7.4): 282.13; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 48.09 cm3; (15)Molar Volume: 130.2 cm3; (16)Polarizability: 19.06×10-24 cm3; (17)Surface Tension: 56.7 dyne/cm; (18)Enthalpy of Vaporization: 56.44 kJ/mol; (19)Vapour Pressure: 0.000278 mmHg at 25°C; (20)Rotatable Bond Count: 1; (21)Tautomer Count: 2; (22)Exact Mass: 246.949407; (23)MonoIsotopic Mass: 246.949407; (24)Topological Polar Surface Area: 43.1; (25)Heavy Atom Count: 10; (26)Complexity: 138.
Preparation of Benzamide, 3-iodo-: It can be obtained by benzamide. This reaction which is a kind of iodination needs reagents CrO3, I2, 98 percent H2SO4 and solvent acetic acid, acetic anhydride at temperature of 20-45 °C. The reaction time is 5.0 hours. The yield is 88%.
Uses of Benzamide, 3-iodo-: It can react with N-methoxy-N-methylacrylamide to get 3-[2-(methoxy-methyl-carbamoyl)-vinyl]benzamide. This reaction which is a kind of substitution needs reagents palladium(II) acetate, Et3Nand solvent acetonitrile at temperature of 100 °C. The reaction time is 2.5 hours. The yield is 58%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1cc(I)ccc1)N
2. InChI:InChI=1/C7H6INO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
3. InChIKey:HEMYUAPEXJWFCP-UHFFFAOYAL
The following are the toxicity data which has been tested.
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. |