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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 | 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 |
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. |