Oxybenzone 98% supplier in China CAS NO.131-57-7

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1. Introduction of Oxybenzone

The Oxybenzone, with its CAS NO 131-57-7, is a kind of white to light yellow crystalline powder. It has synonyms of Ultraviolet absorbent UV-9;2-Hydroxy-4-methoxy benzophenone(UV9);Uvinul 9;Sunscreen UV-15;UV 9;2-Hydroxy-4-methoxybenzophenone;Usaf cy-9;Aduvex 24;MOB;UF 3;ASL 24;Oxybenzon;Methanone,(2-hydroxy-4-methoxyphenyl)- phenyl-;Benzophenone, 2-hydroxy-4-methoxy-;Ongrostab HMB;Chimassorb 90;4-Methoxy-2-hydroxybenzophenone;Advastab 45;Sumisorb 110;Seesorb 101;Oxybenzone,131-57-7;UV-9 / BP-3;Methanone, (2-hydroxy-4-methoxyphenyl)phenyl- and 2-hydroxyl-4-methylbenzophenone.

2. Properties of Oxybenzone

ACD/LogP: 3.995 ACD/LogD (pH 5.5): 3.99 ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 5.5): 634.66 ACD/BCF (pH 7.4): 378.10
ACD/KOC (pH 5.5): 3520.36 ACD/KOC (pH 7.4): 2097.25
#H bond acceptors: 3 #H bond donors: 1
#Freely Rotating Bonds: 4 Polar Surface Area: 46.53  2
Index of Refraction: 1.596 Molar Refractivity: 64.606 cm3
Molar Volume: 189.981 cm3 Polarizability: 25.612 10-24cm3
Surface Tension: 47.439998626709 dyne/cm Density: 1.201 g/cm3
Flash Point: 140.516 °C Enthalpy of Vaporization: 64.139 kJ/mol
Boiling Point: 370.266 °C at 760 mmHg

3. Structure descriptors of Oxybenzone

 SMILES:O=C(c1ccc(OC)cc1O)c2ccccc2

Std. InChI:InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

Std. InChIKey:DXGLGDHPHMLXJC-UHFFFAOYSA-N
 

4. Application of Oxybenzone

It is used as an ingredient in sunscreen and other cosmetics because it absorbs UVB and short-wave UVA (ultraviolet) rays. Oxybenzone was one of the first compounds incorporated into sunscreen formulations to offer enhanced UVA protection because its absorption spectrum extends to less than 350 nm.Oxybenzone's ability to absorb UV rays is due to a variety of molecular interactions. In this compound, both of the phenyl rings can interact with the C=O group through inductive effects and mesomeric effects. The overlapping of the π bonds of both phenyl rings and that of the C=O creates a completely conjugated molecule as evidenced by the MO diagram. This causes the C=O group to lose part of its individual character as it integrates with the two phenyl rings. This stabilizes the system due to the transference of electron deficiency from the carbon of the carbonyl towards three of the carbons of the phenyl rings.