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4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2,2,8-trimethyl-

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Name

4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2,2,8-trimethyl-

EINECS N/A
CAS No. 50544-72-4 Density 1.165 g/cm3
PSA 46.53000 LogP 2.44440
Solubility N/A Melting Point 181 °C
Formula C12H14O3 Boiling Point 369.2 °C at 760 mmHg
Molecular Weight 206.2378 Flash Point 144.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 50544-72-4 (7-HYDROXY-2,2,8-TRIMETHYL-2,3-DIHYDRO-4H-CHROMEN-4-ONE) Hazard Symbols IrritantXi
Synonyms

7-Hydroxy-2,2,8-trimethylchromanone;7-Hydroxy-2,2,8-trimethyl-2,3-dihydro-4H-chromen-4-one;7-Hydroxy-2,2,8-trimethylchroman-4-one;

Article Data 4

4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2,2,8-trimethyl- Specification

The 4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2,2,8-trimethyl-, with the CAS registry number 50544-72-4, is also known as 7-Hydroxy-2,2,8-trimethyl-2,3-dihydro-4H-chromen-4-one. This chemical's molecular formula is C12H14O3 and molecular weight is 206.2378. It should be stored in condition of dry and cold.

Physical properties about 4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2,2,8-trimethyl- are: (1)ACD/LogP: 3.36; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.36; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 210.8; (6)ACD/BCF (pH 7.4): 177.39; (7)ACD/KOC (pH 5.5): 1602.3; (8)ACD/KOC (pH 7.4): 1348.34; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 56.19 cm3; (15)Molar Volume: 176.9 cm3; (16)Polarizability: 22.27×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 144.4 °C; (20)Enthalpy of Vaporization: 64.02 kJ/mol; (21)Boiling Point: 369.2 °C at 760 mmHg; (22)Melting Point: 181 °C; (23)Vapour Pressure: 5.67E-06 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1c2c(OC(C1)(C)C)c(c(O)cc2)C
(2) InChI: InChI=1/C12H14O3/c1-7-9(13)5-4-8-10(14)6-12(2,3)15-11(7)8/h4-5,13H,6H2,1-3H3
(3) InChIKey: OGVKPSHYVRAUCB-UHFFFAOYAP

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