3D Mol Similar

Oxybenzone

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

CAS No.: 131-57-7

Molecular Weight：228.247

Modify Date.: 2022-03-08 11:33

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

Request For Quotation

1. Names and Identifiers

1.1 Name: Oxybenzone
1.2 Synonyms: (2-Hydroxy-4-methoxyphenyl)(phenyl)methanone 2-hydroxy-4-methoxy benzophenone 2-Hydroxy-4-methoxybenzophenone 2-hydroxy-4-methoxyphenyl phenyl ketone Benzophenone, 2-hydroxy-4-methoxy- BENZOPHENONE-3 Benzophenone-3 (Bp-3) EINECS 205-031-5 Methanone, (2-hydroxy-4-methoxyphenyl)phenyl- MFCD00008387 Uvinul 3040 Uvinul M-40

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. Properties

3.1 Density: 1.324

3.1 Melting point: 62.5℃

3.1 Boiling point: 151° F (NTP, 1992)

3.1 Refractive index: 1.595

3.1 Flash Point: 140.5 oC

3.1 Vapour pressure: 5.26E-06mmHg at 25°C

3.1 Precise Quality: 228.07900

3.1 PSA: 46.53000

3.1 logP: 2.63180

3.1 Solubility: 95% ethanol: soluble50mg/mL, clear, colorless

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

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

3.4 Storage: Ambient temperatures.

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

3.6 Color/Form: Colorless crystals

3.7 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.

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

3.9 Odor: Weak odor

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

3.11 pKa: 7.56±0.35(Predicted)

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

3.13 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)

3.14 Stability: Stable under normal temperatures and pressures.

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

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

4.3 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

4.4 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).

4.5 Usage: ultraviolet screen

4. Safety and Handling

5.1 Symbol: GHS07;

5.1 Hazard Codes: Xi

5.1 Signal Word: Warning

5.1 Risk Statements: R36/37/38

5.1 Safety Statements: S26;S36

5.1 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.

5.2 Packing Group: II; III

5.2 Octanol/Water Partition Coefficient: log Kow = 3.79

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

5.4 Hazard Class: 4.1

5.4 Hazard Declaration: H315; H319; H335

5.4 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.

5.5 RIDADR: NONH for all modes of transport

5.5 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

5.6 Caution Statement: P261-P305 + P351 + P338

5.6 WGK Germany: 2

5.6 RTECS: DJ1575000

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

5. 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

View all

6. 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

7. Synthesis Route

131-57-7Total: 21 Synthesis Route

98-07-7 106 Suppliers

131-57-7 512 Suppliers

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

65-85-0 878 Suppliers

131-57-7 512 Suppliers

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

98-88-4 272 Suppliers

131-57-7 512 Suppliers

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

View all

8. Precursor and Product

precursor:

100-52-7

129103-79-3

926236-29-5

63604-94-4

131-56-6

150-19-6

876488-84-5

151-10-0

98-88-4

3535-37-3

10386-53-5

6279-84-1

77-78-1

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

9. Other Information

9.0 Usage: 2-Hydroxy-4-methoxybenzophenone is used as a broad-band filter in sunscreens cosmetic products in order to protect the skin from the deleterious effects of the sun. It acts as a reagent in the gravimetric determination of copper(II). Further, it is used in the preparation of poly[(2-hydroxy-4-methoxybenzophenone) propylene], which is a polymeric ligand useful for the synthesis of metal/ligand polychelates.

10. Computational chemical data

Molecular Weight: 228.247g/mol
Molecular Formula: C₁₄H₁₂O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 228.078644241
Monoisotopic Mass: 228.078644241
Complexity: 258
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.5
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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

Recently Updated : 791828-93-8 791829-45-3 791840-62-5 791842-80-3 791843-68-0 792926-40-0 792945-05-2 792945-13-2 792946-29-3 794552-12-8