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2,2'-Dihydroxy-4-methoxybenzophenone
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Name

2,2'-Dihydroxy-4-methoxybenzophenone

 EINECS 205-026-8
CAS No. 131-53-3 Density 1.296 g/cm3
PSA 66.76000 LogP 2.33740
Solubility insoluble in water, but moderately soluble in ethanol and isopropanol. Melting Point 73-75 °C
Formula C14H12O4 Boiling Point 375 °C at 760 mmHg
Molecular Weight 244.247 Flash Point 146 °C
Transport Information N/A Appearance yellow powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 131-53-3 (2,2'-Dihydroxy-4-methoxybenzophenone) Hazard Symbols IrritantXi
Synonyms

Dioxybenzone;(2-Hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone;2,2'-Dihydroxy-4-methoxybenzophenone;Benzophenone-8;

Article Data 20

2,2'-Dihydroxy-4-methoxybenzophenone Synthetic route

33077-87-1

2,2',4-trimethoxybenzophenone

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
With hydrogen bromide; acetic acid at 110℃; Temperature;85%
131-57-7

Benzophenone-3

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
With dipotassium peroxodisulfate; palladium diacetate; trifluoroacetic acid; trifluoroacetic anhydride at 25 - 30℃; for 48h; regioselective reaction;82%
With dipotassium peroxodisulfate; palladium diacetate; trifluoroacetic acid; trifluoroacetic anhydride at 20℃; regioselective reaction;82%
With dipotassium peroxodisulfate; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; trifluoroacetic acid; trifluoroacetic anhydride at 80℃; for 20h; Sealed tube; regioselective reaction;51%
13087-18-8

2,2',4-Trihydroxybenzophenone

77-78-1

dimethyl sulfate

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
With sulfolane; sodium carbonate; zinc(II) chloride In toluene at 45℃; for 2h; Solvent;74.43%
673-22-3

2-Hydroxy-4-methoxybenzaldehyde

90-02-8

salicylaldehyde

A

131-54-4

bis(2-hydroxy-4-methoxyphenyl)-methanone

B

835-11-0

2,2'-dihydroxybenzophenone

C

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
With dicarbonyl(acetylacotonato)rhodium(I); copper(II) acetate monohydrate; sodium carbonate In N,N-dimethyl-formamide at 100℃; for 16h; Schlenk technique; Inert atmosphere;A 30%
B 41%
C 27%
33077-87-1

2,2',4-trimethoxybenzophenone

A

3722-51-8

3-hydroxyxanthen-9-one

B

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
With pyridine hydrochloride
21615-34-9

2-Methoxybenzoyl chloride

151-10-0

1,3-Dimethoxybenzene

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
With aluminium trichloride; chlorobenzene
150-19-6

O-methylresorcine

69-72-7

salicylic acid

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

21615-34-9

2-Methoxybenzoyl chloride

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: pyridine hydrochloride
View Scheme
151-10-0

1,3-Dimethoxybenzene

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: pyridine hydrochloride
View Scheme
611-94-9

4-Methoxybenzophenone

131-53-3

(2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-methanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: palladium diacetate; dipotassium peroxodisulfate / 4 h / 50 °C
2: silica gel / hexane; dichloromethane
View Scheme

2,2'-Dihydroxy-4-methoxybenzophenone Consensus Reports

Reported in EPA TSCA Inventory.

2,2'-Dihydroxy-4-methoxybenzophenone Specification

The IUPAC name of Dioxybenzone is (2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone. With the CAS registry number 131-53-3, it is also named as Benzophenone-8; 2,2'-Dihydroxy-4-methoxybenzophenone; Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-; Cyasorb UV 24 Light Absorber; Spectra-sorb UV 24; Advastab 47. The product's categories are industrial/fine chemicals, aromatic benzophenones & derivatives (substituted), benzophenones (for high-performance polymer research), functional materials, reagent for high-performance polymer research and ketone.

The Dioxybenzone is yellow powder which is insoluble in water, but moderately soluble in ethanol and isopropanol. It is stable and incompatible with strong oxidizing agents. This product is UV absorbers, and applied to PVC, ABS resin, acrylic resin, polyurethane, melamine resin, cellulose resin, and many other plastics. This chemical can be obtained by the following method. By the condensation of resorcinol and salicylaldehyde chloride, and then methylation of dimethyl sulfate .

This product is probably combustible. When heated to decomposition it emits acrid smoke and irritating vapors. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.93 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3.92 ; (4)ACD/LogD (pH 7.4): 3.31 ; (5)ACD/BCF (pH 5.5): 554.77 ; (6)ACD/BCF (pH 7.4): 135.6 ; (7)ACD/KOC (pH 5.5): 3176.36 ; (8)ACD/KOC (pH 7.4): 776.39 ; (9)#H bond acceptors: 4 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 5 ; (12)Index of Refraction: 1.623 ; (13)Molar Refractivity: 66.48 cm3 ; (14)Molar Volume: 188.4 cm3 ; (15)Polarizability: 26.35×10-24 cm3 ; (16)Surface Tension: 55.2 dyne/cm ; (17)Enthalpy of Vaporization: 64.68 kJ/mol ; (18)Vapour Pressure: 3.73E-06 mmHg at 25°C ; (19)Rotatable Bond Count: 3 ; (20)Tautomer Count: 24 ; (21)Exact Mass: 244.073559 ; (22)MonoIsotopic Mass: 244.073559 ; (23)Topological Polar Surface Area: 66.8 ; (24)Heavy Atom Count: 18.

People can use the following data to convert to the molecule structure. SMILES: O=C(c1ccc(OC)cc1O)c2ccccc2O; InChI: InChI=1/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3. Dioxybenzone has many suppliers, such as Changzhou Sunlight Pharmaceutical Co., Ltd..

The following is the toxicity data which has been tested.

1.    

mmo-sat 12,500 µg/L

     ENMUDM    Environmental Mutagenesis. 4 (1982),340.
2.    

mma-sat 3 µg/plate

     ENMUDM    Environmental Mutagenesis. 8 (Suppl 7)(1986),1.
3.    

mma-mus:lyms 32 µg/plate

     JACTDZ    Journal of the American College of Toxicology. 2 (5)(1983),35.

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