CAS No.10388-19-9,3-IODOBENZAMIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10388-19-9
Name:	3-IODOBENZAMIDE
Article Data:	27

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

Total:29 Page 1 of 1 1

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Specification

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.