-
Name
Coumarin 339
- EINECS
- CAS No. 62669-73-2
- Density 1.209g/cm3
- Solubility
- Melting Point
- Formula C13H13NO2
- Boiling Point 407.1°Cat760mmHg
- Molecular Weight 215.252
- Flash Point 200°C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Coumarin339;NSC 369288;2H-Pyrano(3,2-g)quinolin-2-one, 6,7,8,9-tetrahydro-4-methyl-;2H-pyrano[3,2-g]quinolin-2-one, 6,7,8,9-tetrahydro-4-methyl-;
- PSA 42.24000
- LogP 2.59750
Coumarin 339 Specification
The Coumarin 339 with the cas number 62669-73-2, is also called 2H-Pyrano(3,2-g)quinolin-2-one, 6,7,8,9-tetrahydro-4-methyl-. The systematic name is 4-methyl-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one. Its molecular formula is C13H13NO2. This chemical is yellow crystalline powder.
The properties of the chemical are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 71.93; (6)ACD/BCF (pH 7.4): 84.68; (7)ACD/KOC (pH 5.5): 708.54; (8)ACD/KOC (pH 7.4): 834.11; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 59.99 cm3; (15)Molar Volume: 177.9 cm3; (16)Polarizability: 23.78×10-24cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Enthalpy of Vaporization: 65.9 kJ/mol; (19)Vapour Pressure: 7.72×10-7 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/3Oc2cc1NCCCc1cc2\C(=C\3)C
(2)InChI: InChI=1/C13H13NO2/c1-8-5-13(15)16-12-7-11-9(6-10(8)12)3-2-4-14-11/h5-7,14H,2-4H2,1H3
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