5-Iodovanillin

The 5-Iodovanillin, with the CAS registry number 5438-36-8, is also known as NSC16678. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C8; Carbonyl Compounds. Its EINECS registry number is 226-617-7. This chemical's molecular formula is C₈H₇IO₃ and molecular weight is 277.943987. Its IUPAC name is called 4-hydroxy-3-iodo-5-methoxybenzaldehyde. This chemical is light yellow fine crystalline powder.

Physical properties of 5-Iodovanillin: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 30.76; (6)ACD/BCF (pH 7.4): 2.86; (7)ACD/KOC (pH 5.5): 389.2; (8)ACD/KOC (pH 7.4): 36.25; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.671; (13)Molar Refractivity: 54.47 cm³; (14)Molar Volume: 145.6 cm³; (15)Surface Tension: 56.7 dyne/cm; (16)Density: 1.909 g/cm³; (17)Flash Point: 137.7 °C; (18)Enthalpy of Vaporization: 56.61 kJ/mol; (19)Boiling Point: 304.1 °C at 760 mmHg; (20)Vapour Pressure: 0.000498 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-hydroxy-3-methoxy-benzaldehyde. This reaction will need reagent KICl₂ and solvent H₂O. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 87%.

Uses of 5-Iodovanillin: it can be used to produce 3-iodo-4,5-dimethoxy-benzaldehyde. This reaction will need reagent aq. NaOH solution, ethanol.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C(=CC(=C1)C=O)I)O
(2)InChI: InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
(3)InChIKey: FBBCSYADXYILEH-UHFFFAOYSA-N