Name: Formononetin
SKU: 485-72-3

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Basic Information

Molecular Structure:
CAS No.:	485-72-3
Name:	Formononetin
Article Data:	73

Formula:	C₁₆H₁₂O₄
Molecular Weight:	268.269
Synonyms:	Biochanin B;4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- (9CI);4H-1-Benzopyran-4-one, 7-hydroxy-3- (4-methoxyphenyl)-;7-hydroxy-3-(4-methoxyphenyl)chromen-4-one;7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone;Formononetol;Isoflavone, 7-hydroxy-4-methoxy-;7-Hydroxy-4-methoxyisoflavone;4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-;Isoflavone, 7-hydroxy-4-methoxy- (8CI);4H-1-Benzopyran-4-one,7-hydroxy-3-(4- methoxyphenyl)-;Red Clover Extract;7-Hydroxy-4'-Methoxyisoflavone;7-Hydroxy-4-Methoxy Isoflavone;
EINECS:	207-623-9
Density:	1.329 g/cm³
Melting Point:	256-260 °C
Boiling Point:	479.4 °C at 760 mmHg
Flash Point:	183.4 °C
Appearance:	off-white powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26-36
PSA:	59.67000
LogP:	3.17420

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Specification

The Formononetin, with the cas registry numer 485-72-3, has the IUPAC name of 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one. For being a kind of off-white powder, its product categories are including Iso-Flavones; The group of Astralosides. When comes to its usage, it has the certain function of preventing the breast, prostate and colorectal cancer and improving osteoporosis and women's menopause symptoms.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.95; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 101.57; (6)ACD/BCF (pH 7.4): 29.45; (7)ACD/KOC (pH 5.5): 942.17; (8)ACD/KOC (pH 7.4): 273.17; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 72.76 cm³; (15)Molar Volume: 201.7 cm³; (16)Polarizability: 28.84 ×10^-24 cm³; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 183.4 °C; (20)Enthalpy of Vaporization: 77.2 kJ/mol; (21)Boiling Point: 479.4 °C at 760 mmHg; (22)Vapour Pressure: 8.17E-10 mmHg at 25°C; (23)Exact Mass: 268.073559; (24)MonoIsotopic Mass: 268.073559; (25)Topological Polar Surface Area: 55.8; (26)Heavy Atom Count: 20; (27)Complexity: 395.

The production method of this chemical is below: [1,3,5]triazine could react with 2,4-dihydroxy-4'-methoxy-deoxybenzoin to produce Formononetin, with the following condition: reagent: bortrifluorid-ether, acetanhydride; solvent: acetic acid and diethyl ether; yield: 91%; other condition: heating.

Use of this chemical: Formononetin could react to produce Angolensin, with the following condition: reagent: LiAlH₄; solvent: tetrahydrofuran; reaction time: 2 hour(s); yield: 42 %; other condition: heating.

When you are dealing with this chemical, you should be very cautious. For being a kind of chemical irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
(2)InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
(3)InChIKey: HKQYGTCOTHHOMP-UHFFFAOYSA-N