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CAS No.: | 41044-12-6 |
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Name: | Coumarin 30 |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C21H21N3O2 |
Molecular Weight: | 347.417 |
Synonyms: | Coumarin,7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)- (6CI,7CI);3-(1-Methylbenzimidazol-2-yl)-7-diethylamino-2H-benzopyran-2-one;3-(2'-N-Methylbenzimidazole)-7-(N,N-diethylamino)coumarin;7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2-benzopyrone;7-(Diethylamino)-3-(1-methyl-2-benzimidazolyl)coumarin;Coumarin 30;Coumarin 515;NSC 290433; |
EINECS: | 255-186-8 |
Density: | 1.223 g/cm3 |
Melting Point: | 225-229 °C |
Boiling Point: | 587.976 °C at 760 mmHg |
Flash Point: | 309.397 °C |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 37/39-26-36 |
PSA: | 51.27000 |
LogP: | 4.19290 |
The Coumarin 30, with the CAS registry number 41044-12-6, is also known as 3-(1-Methylbenzimidazol-2-yl)-7-diethylamino-2H-benzopyran-2-one. Its EINECS number is 255-186-8. This chemical's molecular formula is C21H21N3O2 and molecular weight is 347.41. What's more, its systematic name is 7-(Diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one. This chemical should be sealed and stored in a cool and dry place.
Physical properties of Coumarin 30 are: (1)ACD/LogP: 4.848; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.76; (4)ACD/LogD (pH 7.4): 4.85; (5)ACD/BCF (pH 5.5): 2328.82; (6)ACD/BCF (pH 7.4): 2838.39; (7)ACD/KOC (pH 5.5): 8453.26; (8)ACD/KOC (pH 7.4): 10302.89; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 101.783 cm3; (15)Molar Volume: 283.961 cm3; (16)Polarizability: 40.35×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.223 g/cm3; (19)Flash Point: 309.397 °C; (20)Enthalpy of Vaporization: 87.78 kJ/mol; (21)Boiling Point: 587.976 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/2Oc1cc(ccc1\C=C\2c3nc4ccccc4n3C)N(CC)CC
(2)Std. InChI: InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
(3)Std. InChIKey: KZFUMWVJJNDGAU-UHFFFAOYSA-N