Basic information
- Name:
7-Dimethylaminocoumarin-4-acetic acid
- CAS No.:
80883-54-1
- Molecular Structure:
- Formula:
- C13H13NO4
- Molecular Weight:
- 247.25
- Synonyms:
- 2H-1-Benzopyran-4-acetic acid,7-(dimethylamino)-2-oxo-;7-Dimethylaminocoumarin-4-aceticacid;7-(Dimethylamino)coumarin-4-acetic?acid(DMACA);
- Density:
- 1.334 g/cm3
- Boiling Point:
- 497.6 °C at 760 mmHg
- Flash Point:
- 254.8 °C
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Specification
The CAS register number of 7-Dimethylaminocoumarin-4-acetic acid is 80883-54-1. It also can be called as 2H-1-benzopyran-4-acetic acid, 7-(dimethylamino)-2-oxo- and the systematic name about this chemical is [7-(dimethylamino)-2-oxo-2H-chromen-4-yl]acetic acid. The molecular formula about this chemical is C13H13NO4 and molecular weight is 247.25. It belongs to the Coumarines.
Physical properties about 7-Dimethylaminocoumarin-4-acetic acid are: (1)ACD/LogP: 2.24; (2)ACD/LogD (pH 5.5): 1.01; (3)ACD/LogD (pH 7.4): -0.77; (4)ACD/BCF (pH 5.5): 1.77; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.48; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 55.84Å2; (12)Index of Refraction: 1.618; (13)Molar Refractivity: 64.96 cm3; (14)Molar Volume: 185.2 cm3; (15)Polarizability: 25.75x10-24cm3; (16)Surface Tension: 56.9 dyne/cm; (17)Flash Point: 254.8 °C; (18)Enthalpy of Vaporization: 80.63 kJ/mol; (19)Boiling Point: 497.6 °C at 760 mmHg; (20)Vapour Pressure: 1.01E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC=1c2c(OC(=O)C=1)cc(cc2)N(C)C
(2)InChI: InChI=1/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
(3)InChIKey: HQMBLJOHUDYJLK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C13H13NO4/c1-14(2)9-3-4-10-8(5-12(15)16)6-13(17)18-11(10)7-9/h3-4,6-7H,5H2,1-2H3,(H,15,16)
(5)Std. InChIKey: HQMBLJOHUDYJLK-UHFFFAOYSA-N
