Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Hydroxy-3-(4-methylphenyl)chromen-4-one |
EINECS | N/A |
CAS No. | 73791-19-2 | Density | 1.324 g/cm3 |
PSA | 50.44000 | LogP | 3.47400 |
Solubility | N/A | Melting Point |
226 °C |
Formula | C16H12O3 | Boiling Point | 406.1 °C at 760 mmHg |
Molecular Weight | 252.264680 | Flash Point | 153.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Coumarin, 4-hydroxy-3-(p-tolyl)-; |
Article Data | 4 |
The 2-Hydroxy-3-(4-methylphenyl)chromen-4-one, with the CAS registry number of 73791-19-2, is also known as Coumarin, 4-hydroxy-3-(p-tolyl)-. Its molecular formula is C16H12O3 and molecular weight is 252.264680. What's more, its IUPAC name is 2-Hydroxy-3-(4-methylphenyl)chromen-4-one. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about the 2-Hydroxy-3-(4-methylphenyl)chromen-4-one are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 0.25; (5)ACD/BCF (pH 5.5): 11.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 99.06; (8)ACD/KOC (pH 7.4): 1.71; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 70.61 cm3; (15)Molar Volume: 190.5 cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.324 g/cm3; (18)Flash Point: 153.2 °C; (19)Enthalpy of Vaporization: 69.37 kJ/mol; (20)Boiling Point: 406.1 °C at 760 mmHg; (21)Vapour Pressure: 2.52E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(OC(/O)=C/1c2ccc(cc2)C)cccc3
(2) InChI: InChI=1/C16H12O3/c1-10-6-8-11(9-7-10)14-15(17)12-4-2-3-5-13(12)19-16(14)18/h2-9,18H,1H3
(3) InChIKey: XLZMVLDCJZZLIC-UHFFFAOYAT
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 250mg/kg (250mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Arzneimittel-Forschung. Drug Research. Vol. 14, Pg. 29, 1964. Link to PubMed |