Name: 6-METHOXYFLAVONE
SKU: 26964-24-9

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Basic Information

Molecular Structure:
CAS No.:	26964-24-9
Name:	6-METHOXYFLAVONE
Article Data:	60

Formula:	C₁₆H₁₂O₃
Molecular Weight:	252.269
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;
EINECS:	248-144-5
Density:	1.24 g/cm³
Melting Point:	163-165 °C(lit.)
Boiling Point:	421.2 °C at 760 mmHg
Flash Point:	200.3 °C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	39.44000
LogP:	3.46860

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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.