Oxybenzone

Iupac Name：(2-hydroxy-4-methoxyphenyl)-phenylmethanone

CAS No.：131-57-7

Molecular Weight：228.247

Introduction: White to off-white or light yellow powder.

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1. Names and Identifiers

1.1 Name: Oxybenzone
1.2 Synonyms: component of Presun 29 component of Presun 30 Cyasorb uv 9 Cyasorb uv 9 light absorber cyasorbuv9 Escalol 567 Eusolex 4360 Lankromark LE296

1.3 CAS No.: 131-57-7

1.4 CID: 4632

1.5 EINECS(EC#): 205-031-5

1.6 Molecular Formula: C14H12O3 (isomer)

1.7 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

1.8 InChkey: DXGLGDHPHMLXJC-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

1.10 Isomers Smiles: COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

2. 3D Conformer

3. Properties

3.1 Density: 1.324

3.2 Melting Point: 62.5℃

3.3 Boiling Point: 151° F (NTP, 1992)

3.4 Vapour: 5.26E-06mmHg at 25°C

3.5 Refractive Index: 1.595

3.6 Flash Point: 140.5 oC

3.7 AnalyticLaboratory Methods: GAS & HIGH PRESSURE LIQUID CHROMATOGRAPHIC PROCEDURES WERE USED TO DETERMINE 19 FAT- & WATER;-SOL ACTIVE INGREDIENTS IN SUNSCREEN PREPARATIONS.

3.8 Appearance: White to off-white or light yellow powder.

3.9 Chemical Properties: light yellow crystalline powder, soluble in ethanol, acetone and other organic solvents, insoluble in water.

3.10 Color/Form: Colorless crystals

3.11 Contact Allergens: BZP-3 is used as a direct sunscreen agent and in antiagingcreams. Allergic reactions have been reported.Cross-reactivity is expected in an average of one infour patients photoallergic to ketoprofen.

3.12 Decomposition: When heated to domposition it emits acrid smoke and irritating fumes.

3.13 Dissociation Constants: pKa = 7.1 (phenol) (est)

3.14 Odor: Weak odor

3.15 Physical: PHYSICAL DESCRIPTION: White to off-white or light yellow powder. (NTP, 1992)

3.16 Solubility: <0.1 g/100 mL at 20 oC in water

3.17 Spectral Properties: UV max = 288 and 326 nm
IR: 8476 (Sadtler Research Laboratories IR Grating Collection)
UV: 5-408 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
1H NMR: 3204 (Sadtler Research Laboratories Spectral Collection)
MASS: 39032 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)

3.18 Stability: Stable under normal temperatures and pressures.

3.19 StorageTemp: Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.

3.20 VaporPressure: 6.62X10-6 mm Hg at 25 deg C (est)

3.21 Water solubility: <0.1 g/100 mL at 20 oC

4. Use and Manufacturing

4.1 Definition: ChEBI: A hydroxybenzophenone that is benzophenone which is substituted at the 2- and 4-positions of one of the benzene rings by hydroxy and methoxy groups respectively.

4.2 Fire Hazard: Flash point data for Oxybenzone are not available; however, Oxybenzone is probably combustible.

4.3 General Description: White to off-white or light yellow powder.

4.4 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 1152 companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 125 of 1152 companies. For more detailed information, please visit ECHA C&L website

Of the 20 notification(s) provided by 1027 of 1152 companies with hazard statement code(s):

H315 (81.79%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (81.79%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (80.33%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (18.01%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501

4.5 Methods of Manufacturing: PREPN: KONIG, V KOSTANECKI, BER 39, 4027 (1906); HARDY, FORSTER, US PATENT 2,773,903 (1956 TO AM CYANAMID); STANLEY ET AL, US PATENTS 2,861,104/5 & 3,073,866 (1958 & 1963, ALL TO GENERAL ANILINE; & FILM).

4.6 Safety Profile: Poison by intraperitoneal route. Mddly toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. Oxybenzone Preparation Products And Raw materials Raw materials

4.7 Usage: ultraviolet screen

5. Safety and Handling

5.1 Hazard Codes: Xi

5.2 Risk Statements: R36/37/38

5.3 Safety Statements: S26;S36

5.4 HazardClass: 4.1

5.5 Hazard Note: H315; H319; H335

5.6 PackingGroup: II; III

5.7 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

5.8 Exposure Standards and Regulations: Sunscreen active ingredients. The active ingredient of the product consists of any of the following, within the concentration specified for each ingredient, and the finished product provides a minimum SPF value of not less than 2 as measured by the testing procedures established in subpart D of this part: ... Oxybenzone up to 6 percent.

5.9 Octanol/Water Partition Coefficient: log Kow = 3.79

5.10 Toxicity: LD50 orally in rats: >12.8 g/kg (Lewerenz)

6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H400 Very toxic to aquatic life H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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7. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

8. Synthesis Route

131-57-7Total: 21 Synthesis Route

98-07-7 97 Suppliers

131-57-7 450 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 503, p. 84,121
Yield: null

65-85-0 866 Suppliers

131-57-7 450 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 55, # 15 p. 4520 - 4522
Yield: null

98-88-4 244 Suppliers

131-57-7 450 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 55, # 15 p. 4520 - 4522
Yield: null

View all

9. Precursor and Product

precursor:

100-52-7

63604-94-4

876488-84-5

131-56-6

150-19-6

151-10-0

98-88-4

3535-37-3

6279-84-1

5554-24-5

108-46-3

65-85-0

98-07-7

3555-84-8

View all

product :

131-53-3

288-32-4

2555-31-9

10. Computational chemical data

Molecular Weight：228.247g/mol
Molecular Formula：C₁₄H₁₂O₃
Compound Is Canonicalized：True
XLogP3-AA：3.6
Exact Mass：228.079
Monoisotopic Mass：228.079
Complexity：258
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5A^2
Heavy Atom Count：17
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint： AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==

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