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2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-

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Name

2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-

EINECS N/A
CAS No. 50995-74-9 Density 1.317 g/cm3
PSA 70.75000 LogP 2.33740
Solubility N/A Melting Point 222-224 °C (dec.)(lit.)
Formula C14H15NO4 Boiling Point 464.7 °C at 760 mmHg
Molecular Weight 261.277 Flash Point 234.9 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 50995-74-9 (7-(DIETHYLAMINO)-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID) Hazard Symbols IrritantXi
Synonyms

3-Carboxy-7-(diethylamino)coumarin;7-(Diethylamino)-3-(carboxy)coumarin;7-Diethylaminocoumarin-3-carboxylic acid;Coumarin D 1421;D 1421;7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid;2H-1-Benzopyran-3-carboxylic acid, 7-(diethylamino)-2-oxo-;7-(Diethylamino)coumarin-3-carboxylic acid;7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid;

Article Data 105

2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo- Specification

The 2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-, with the CAS registry number 50995-74-9, has the systematic name of 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylic acid. And the molecular formula of the chemical is C14H15NO4. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of 2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo- are as followings: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.58; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 55.84 Å2; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 69.44 cm3; (14)Molar Volume: 198.3 cm3; (15)Polarizability: 27.53×10-24cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.317 g/cm3; (18)Flash Point: 234.9 °C; (19)Enthalpy of Vaporization: 76.51 kJ/mol; (20)Boiling Point: 464.7 °C at 760 mmHg; (21)Vapour Pressure: 1.95E-09 mmHg at 25°C.  

Uses of 2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-: It can react with 1H,1'H-1,1'-carbonyl-bis-imidazole to produce 7-diethylamino-3-(imidazole-1-carbonyl)-chromen-2-one. This reaction is a kind of substitution reaction, and it will need menstruum CH2Cl2. The reaction time is 14 hours with temperature of 20°C, and the yield is about 70%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C\1=C\c2c(OC/1=O)cc(cc2)N(CC)CC
(2)InChI: InChI=1/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)
(3)InChIKey: WHCPTFFIERCDSB-UHFFFAOYAP

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