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CAS No.: | 6035-49-0 |
---|---|
Name: | 6,7,8-Trimethoxycoumarin |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C12H12O5 |
Molecular Weight: | 236.224 |
Synonyms: | Coumarin,6,7,8-trimethoxy- (6CI,8CI);6,7,8-Trimethoxy-2H-1-benzopyran-2-one;6,7,8-Trimethoxycoumarin;Fraxetin dimethyl ether;Dimethylfraxetin; |
EINECS: | 200-485-9 |
Density: | 1.249 g/cm3 |
Melting Point: | 104-105°C |
Boiling Point: | 405.9 °C at 760 mmHg |
Flash Point: | 183.3 °C |
Risk Codes: | 22 |
Safety: | 22-45 |
PSA: | 57.90000 |
LogP: | 1.81880 |
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This chemical is called 6,7,8-Trimethoxycoumarin, and its CAS registry number is 6035-49-0. With the molecular formula of C12H12O5, its molecular weight is 236.22. Additionally, its product category is Coumarins.
Other characteristics of the 6,7,8-Trimethoxycoumarin can be summarised as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.4; (6)ACD/BCF (pH 7.4): 13.4; (7)ACD/KOC (pH 5.5): 223.03; (8)ACD/KOC (pH 7.4): 223.03; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 59.8 cm3; (15)Molar Volume: 189.1 cm3; (16)Polarizability: 23.7×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 183.3 °C; (20)Enthalpy of Vaporization: 65.76 kJ/mol; (21)Boiling Point: 405.9 °C at 760 mmHg; (22)Vapour Pressure: 8.46E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C/1Oc2cc(OC)c(OC)c(OC)c2\C=C\1
2.InChI: InChI=1/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
3.InChIKey: FOBNRKTURPWTQX-UHFFFAOYAU