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CAS No.: | 17372-53-1 |
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Name: | 6-METHOXYCOUMARIN |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H8O3 |
Molecular Weight: | 176.172 |
Synonyms: | Coumarin,6-methoxy- (6CI,7CI,8CI);6-Methoxycoumarin;6-methoxy-2H-chromen-2-one;2H-1-benzopyran-2-one, 6-methoxy-; |
Density: | 1.248 g/cm3 |
Melting Point: | 189-191 °C |
Boiling Point: | 348.2 °C at 760 mmHg |
Flash Point: | 144.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 39.44000 |
LogP: | 1.80160 |
The 2H-1-Benzopyran-2-one,6-methoxy-, with the CAS registry number 17372-53-1, has the systematic name of 6-methoxy-2H-chromen-2-one. It belongs to the product categories of Coumarins and Fused Ring Systems. And the molecular formula of the chemical is C10H8O3.
The characteristics of 2H-1-Benzopyran-2-one,6-methoxy- are as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.78; (6)ACD/BCF (pH 7.4): 5.78; (7)ACD/KOC (pH 5.5): 122.21; (8)ACD/KOC (pH 7.4): 122.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 46.44 cm3; (15)Molar Volume: 141 cm3; (16)Polarizability: 18.41×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.248 g/cm3; (19)Flash Point: 144.7 °C; (20)Enthalpy of Vaporization: 59.25 kJ/mol; (21)Boiling Point: 348.2 °C at 760 mmHg; (22)Vapour Pressure: 5.12E-05 mmHg at 25°C.
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, 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/2Oc1ccc(OC)cc1\C=C\2
(2)InChI: InChI=1/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3
(3)InChIKey: VKVCJIMMVPXDQD-UHFFFAOYAB