2-Coumaranone (553-86-6)

The IUPAC name of 2-Coumaranone is 3H-1-benzofuran-2-one. With the CAS registry number 553-86-6, it is also named as 2,3-Dihydrobenzofuran-2-one. The product's categories are Benzofurans; Building Blocks; Heterocyclic Building Blocks. It is white to light yellow crystalline powder which should be stored at the normal temperature.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.76; (6)ACD/BCF (pH 7.4): 5.76; (7)ACD/KOC (pH 5.5): 121.94; (8)ACD/KOC (pH 7.4): 121.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 35.55 cm³; (14)Molar Volume: 106 cm³; (15)Polarizability: 14.09×10^-24 cm³; (16)Surface Tension: 47.1 dyne/cm; (17)Enthalpy of Vaporization: 48.62 kJ/mol; (18)Vapour Pressure: 0.0235 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 134.036779; (21)MonoIsotopic Mass: 134.036779; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 10; (24)Complexity: 153.

Preparation of 2-Coumaranone: It can be obtained by (2-hydroxy-phenyl)-acetic acid. This reaction needs reagent P₂O₃Cl₄ at temperature of 35 °C. The reaction time is 20 min. The yield is 100 %. 

Uses of 2-Coumaranone: It can be used as flavoring agent. And it reacts with iodomethane to get 3,3-dimethyl-3H-benzofuran-2-one. This reaction needs reagent K₂CO₃ and solvent dimethylformamide. The yield is 44 %.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed, so people should avoid contact with skin and eyes. And it is irritating to eyes, respiratory system and skin. 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 protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C2Oc1ccccc1C2
2. InChI:InChI=1/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
3 .InChIKey:ACZGCWSMSTYWDQ-UHFFFAOYAI