3-Iodobenzoic acid

The IUPAC name of this product is 3-iodobenzoic acid. With the CAS registry number 618-51-9, it is also named as NSC 74693; Benzoic acid, 3-iodo-; Benzoic acid, m-iodo- (8CI). The product's categories are aromatic carboxylic acids, amides, anilides, anhydrides & salts, carboxylic acids, phenyls & phenyl-het, benzoic acid, API intermediates, iodine compounds, carboxylic acids and carbonyl compounds.

The 3-Iodobenzoic acid is white to beige powder which is soluble in alcohol and ether, insoluble in water. It is sensitive to light and stable under normal temperatures and pressures. This chemical can be used in organic synthesis. For example: 1. It reacts with 4-isopropylamino-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one to get N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-iodo-N-isopropyl-benzamide.

2. It also can react with methyl-(2-pyrrolidin-1-yl-ethyl)-amine to obtain 3-iodo-N-methyl-N-(2-pyrrolidin-1-yl-ethyl)-benzamide.
 

The 3-Iodobenzoic acid is irritating to eyes, respiratory system and skin. So people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 3.07; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.46; (8)ACD/KOC (pH 7.4): 1.16; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.665; (13)Molar Refractivity: 46.08 cm³; (14)Molar Volume: 124 cm³; (15)Polarizability: 18.27×10^-24 cm³; (16)Surface Tension: 59.8 dyne/cm; (17)Enthalpy of Vaporization: 61.26 kJ/mol; (18)Vapour Pressure: 4.17E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 247.933422; (21)MonoIsotopic Mass: 247.933422; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 10.

People can use the following data to convert to the molecule structure. SMILES: O=C(O)c1cc(I)ccc1; InChI: InChI=1/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10); InChIKey: KVBWBCRPWVKFQT-UHFFFAOYAV. 3-Iodobenzoic acid has many suppliers, such as BenzChem Co., Ltd., Changzhou Haode Chemical Co., Ltd. and Changzhou Xixialong International Co., Ltd..