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Coumarin 307

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Name

Coumarin 307

EINECS 259-828-8
CAS No. 55804-70-1 Density 1.353g/cm3
PSA 42.24000 LogP 3.62500
Solubility N/A Melting Point 184 °C
Formula C13H12F3NO2 Boiling Point 338.5 °C at 760 mmHg
Molecular Weight 271.23 Flash Point 158.5 °C
Transport Information N/A Appearance yellow to green cryst. powder or cryst. needles
Safety 37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 55804-70-1 (Coumarin 307) Hazard Symbols HarmfulXn
Synonyms

7-(Ethylamino)-6-methyl-4-(trifluoromethyl)coumarin;Coumarin 307;Coumarin 503;NSC 338966;

 

Coumarin 307 Specification

The Coumarin 307 with the CAS number 55804-70-1 is also called 2H-1-Benzopyran-2-one,7-(ethylamino)-6-methyl-4-(trifluoromethyl)-. The IUPAC name is 7-(ethylamino)-6-methyl-4-(trifluoromethyl)chromen-2-one. Its EINECS registry number is 259-828-8. The molecular formula is C13H12F3NO2. This chemical should be stored in dry and cool environment.

The properties of the Coumarin 307 are: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 351.19; (6)ACD/BCF (pH 7.4): 351.29; (7)ACD/KOC (pH 5.5): 2310.31; (8)ACD/KOC (pH 7.4): 2310.95; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 63.61 cm3; (15)Molar Volume: 200.3 cm3; (16)Polarizability: 25.22×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Enthalpy of Vaporization: 58.19 kJ/mol; (19)Vapour Pressure: 9.77×10-5 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C=1c2c(OC(=O)C=1)cc(c(c2)C)NCC
(2)InChI: InChI=1/C13H12F3NO2/c1-3-17-10-6-11-8(4-7(10)2)9(13(14,15)16)5-12(18)19-11/h4-6,17H,3H2,1-2H3
(3)InChIKey: NRZJOTSUPLCYDJ-UHFFFAOYAM

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