2-Hydroxy-3-(4-methylphenyl)chromen-4-one supplier

Name
4-Hydroxy-3-(p-tolyl)-2H-1-benzopyran-2-one
EINECS
CAS No. 73791-19-2
Article Data4
CAS DataBase
Density 1.324 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Coumarin, 4-hydroxy-3-(p-tolyl)-;
PSA 50.44000
LogP 3.47400

2-Hydroxy-3-(4-methylphenyl)chromen-4-one Specification

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

Product Name

4-Hydroxy-3-(p-tolyl)-2H-1-benzopyran-2-one

2-Hydroxy-3-(4-methylphenyl)chromen-4-one Specification

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