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4H-1-Benzopyran-4-one,6-methoxy-2-phenyl-

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Name

4H-1-Benzopyran-4-one,6-methoxy-2-phenyl-

EINECS 248-144-5
CAS No. 26964-24-9 Density 1.24 g/cm3
PSA 39.44000 LogP 3.46860
Solubility N/A Melting Point 163-165 °C(lit.)
Formula C16H12O3 Boiling Point 421.2 °C at 760 mmHg
Molecular Weight 252.269 Flash Point 200.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 26964-24-9 (6-METHOXYFLAVONE) Hazard Symbols N/A
Synonyms

Flavone,6-methoxy- (7CI,8CI);6-Methoxy-2-phenylchromone;6-Methoxyflavone;6-methoxy-2-phenyl-4H-chromen-4-one;4H-1-benzopyran-4-one, 6-methoxy-2-phenyl-;6-Methoxy-2-phenyl-4H-chromen-4-one;

Article Data 60

4H-1-Benzopyran-4-one,6-methoxy-2-phenyl- Specification

The 4H-1-Benzopyran-4-one,6-methoxy-2-phenyl-, with the CAS registry number 26964-24-9 and EINECS registry number 248-144-5, has the systematic name of 6-methoxy-2-phenyl-4H-chromen-4-one. It belongs to the following product categories: Mono-substituted Flavones; Biochemistry; Flavonoids; Benzopyrans; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of the chemical is C16H12O3.

The characteristics of 4H-1-Benzopyran-4-one,6-methoxy-2-phenyl- are as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 256.03; (6)ACD/BCF (pH 7.4): 256.03; (7)ACD/KOC (pH 5.5): 1842.71; (8)ACD/KOC (pH 7.4): 1842.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 70.88 cm3; (15)Molar Volume: 203.2 cm3; (16)Polarizability: 28.1×10-24cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 200.3 °C; (20)Enthalpy of Vaporization: 67.51 kJ/mol; (21)Boiling Point: 421.2 °C at 760 mmHg; (22)Vapour Pressure: 2.66E-07 mmHg at 25°C. 

Uses of 4H-1-Benzopyran-4-one,6-methoxy-2-phenyl-: It can be used to produce 3-bromo-6-methoxy-2-phenyl-chromen-4-one. This reaction will need reagent Bu4NBr and PhI(OAc)2, and the menstruum CH2Cl2. The reaction time is 8 hours with temperature of 20°C, and the yield is about 80%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\1c3c(O/C(=C/1)c2ccccc2)ccc(OC)c3
(2)InChI: InChI=1/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3
(3)InChIKey: XZQLSABETMKIGG-UHFFFAOYAW

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 4gm/kg (4000mg/kg)   Journal of Heterocyclic Chemistry. Vol. 21, Pg. 193, 1984.
mouse LD50 oral > 4gm/kg (4000mg/kg)   Journal of Heterocyclic Chemistry. Vol. 21, Pg. 193, 1984.

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