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

Name
7-(DIETHYLAMINO)-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID
EINECS
CAS No. 50995-74-9
Article Data105
CAS DataBase
Density 1.317 g/cm³
Solubility
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
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols Xi
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;
PSA 70.75000
LogP 2.33740

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

Product Name

7-(DIETHYLAMINO)-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID

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

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