CHROMONE

The CAS register number of 4H-1-Benzopyran-4-one is 491-38-3. It also can be called as 2,3-Benzo-4-pyrone and the IUPAC name about this chemical is chromen-4-one. The molecular formula about this chemical is C₉H₆O₂ and the molecular weight is 146.14. It belongs to the following product categories which include Boronic ester; Chromone; Organoborons and so on.

Physical properties about 4H-1-Benzopyran-4-one are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 6.589; (5)ACD/BCF (pH 7.4): 6.589; (6)ACD/KOC (pH 5.5): 134.19; (7)ACD/KOC (pH 7.4): 134.19; (8)#H bond acceptors: 2; (9)Polar Surface Area: 26.3 Å²; (10)Index of Refraction: 1.595; (11)Molar Refractivity: 39.767 cm³; (12)Molar Volume: 117.097 cm³; (13)Polarizability: 15.765x10^-24cm³; (14)Surface Tension: 46.411 dyne/cm; (15)Density: 1.248 g/cm³; (16)Flash Point: 106.496 °C; (17)Enthalpy of Vaporization: 47.538 kJ/mol; (18)Boiling Point: 238.525 °C at 760 mmHg; (19)Vapour Pressure: 0.042 mmHg at 25 °C.

Preparation: this chemical can be prepared by chroman-4-one. This reaction will need reagent of o-iodoxybenzoic acid and solvent of fluorobenzene, dimethylsulfoxide. The reaction time is 48 hours with reaction temperature of 80 °C. The yield is about 68%.

Uses of 4H-1-Benzopyran-4-one: it can be used to produce chromene-4-thione. This reaction will need reagent of Lawesson's reagent and solvent of toluene. This reaction needs heating. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It may cause damage to health. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, avoid contact with oxide. If you store and use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)c(=O)cco2
(2)InChI: InChI=1/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
(3)InChIKey: OTAFHZMPRISVEM-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
(5)Std. InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	91mg/kg (91mg/kg)	BEHAVIORAL: ANTICONVULSANT	Progress in Medical Chemistry. Vol. 9, Pg. 65, 1973.