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Oxybenzone structure
Oxybenzone structure

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.
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

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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