Ultraviolet Absorbent UV-360

Iupac Name：2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,
4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,
4-trimethylpentan-2-yl)phenol

CAS No.: 103597-45-1

Molecular Weight：658.8747

Modify Date.: 2022-11-22 21:11

Introduction:

Bisoctrizole is a broad-spectrum ultraviolet radiation absorber, absorbing UVB as well as UVA rays; also reflects and scatters UV.

DryPowder; OtherSolid; PelletsLargeCrystals

Bisoctrizole is a diarylmethane.|Bisoctrizole, or methylene bis-benzotriazolyl tetramethylbutylphenol, is a broad-spectrum organic UV filter that is marketed as Tinosorb M. It is a benzotriazole-based organic compound that absorbs, reflects, and scatters both UV-A and UV-B rays. Bisoctrizole is not approved by the FDA, but is approved in the EU and other parts of the world as a UV-filter in sunscreens, day care products and skin lightening products at a maximum concentration of 10%.

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1. Names and Identifiers

1.1 Name: Ultraviolet Absorbent UV-360
1.2 Synonyms: 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol 2,2&rsquo-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol] 2,2'-Methanediylbis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol] 2,2'-METHYLENEBIS(6-(2H-BENZOTRIAZOL-2-Y L) -4-(1,1,3,3TETRAMETHYLBUTYL)PHENOL)99 2,2-methylenebis(6-(2H-benzotriazol-2-yl) -4-(1, 2,2'-Methylenebis[2-hydroxy-5-(1,1,3,3-tetramethylbutyl)-1,3-phenylene]bis(2H-benzotriazole) 2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol] 2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol] Solution, 100ppm 2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethyl-2-pentanyl)phenol] 2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol] 2,2'-Methylenebis[6-(benzotriazol-2-yl)-4-tert-octylphenol] 2,2-Methylenebis[6-(Benzotriazol-2-yl)-4-Tert-Octylphenol] BIS[3-(BENZOTRIAZOL-2-YL)-2-HYDROXY-5-TERT-OCTYLPHENYL]METHANE Bisoctrizole EINECS 403-800-1 MBBT METHYLENE BIS-BENZOTRIAZOLYL TETRAMETHYLBUTYLPHENOL methylene bis-benzotriazolyl tetramethylbutylphenol. Methylenebisbenzotriazolyltertoctylphenol] MFCD00192289 Phenol, 2,2'-methylenebis[6-(2H-1,2,3-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)- T56 BNNNJ CR BQ EX1&1&1X1&1&1 C1R BQ EX1&1&1X1&1&1 C- BT56 BNNNJ Tinosorb M UV-360

1.3 CAS No.: 103597-45-1

1.4 CID: 3571576

1.5 EINECS(EC#): 403-800-1

1.6 Molecular Formula: C41H50N6O2 (isomer)

1.7 Inchi: InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

1.8 InChkey: FQUNFJULCYSSOP-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O

1.10 Isomers Smiles: CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O

2. Properties

2.1 Density: 1.16

2.1 Melting point: 197-199℃

2.1 Boiling point: 771.6 oC at 760 mmHg

2.1 Refractive index: 1.615

2.1 Flash Point: 420.5 oC

2.1 Precise Quality: 658.40000

2.1 PSA: 101.88000

2.1 logP: 9.58400

2.1 Solubility: < 5 ng/L at 25 °C

2.2 Appearance: White to Orange to Green powder to crystal

2.3 Chemical Properties: White powder

2.4 pKa: 7.62±0.50(Predicted)

2.5 Water Solubility: < 5 ng/L at 25 °C

3. Use and Manufacturing

3.1 Usage: Light stabilizer in polymers and resins.

4. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36/37/39-61

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H413 May cause long lasting harmful effects to aquatic life
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Predict 1H proton NMR

7. Other Information

7.0 Merck: 14,1294

7.1 BRN: 11326835

7.2 Chemical Properties: White powder

7.3 Uses: antiparkinsonian

7.4 Uses: Light stabilizer in polymers and resins.

7.5 Brand name: Tinosorb M (Ciba Specialty Chemicals).

7.6 Absorption: A rat and human dermal penetration study _in vitro_ indicates that bisoctrizole displays minimal absorption through the skin, with only about 0.01% and 0.06 % of the applied dose penetration through the human and rat skin membrane, respectively. Despite low dermal uptake, potential bioaccumulation after repeated skin applications cannot be excluded.|No pharmacokinetic data available.

7.7 Metabolism: No pharmacokinetic data available.

7.8 Mesh Entry Terms: methylene bis-benzotriazolyl tetramethylphenol

7.9 Production: 100,000 - 500,000 lb

7.10 Manufacturing Info: Adhesive manufacturing|Phenol, 2,2'-methylenebis[6-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

7.11 Use Classification: Human Drugs -> EU pediatric investigation plans

8. Computational chemical data

Molecular Weight: 658.8747g/mol
Molecular Formula: C₄₁H₅₀N₆O₂
Compound Is Canonicalized: True
XLogP3-AA: 12.8
Exact Mass: 658.39952486
Monoisotopic Mass: 658.39952486
Complexity: 989
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 102
Heavy Atom Count: 49
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: AAADcfB/sAAAAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHgAICAAADgyBngAyxrAAAgCiAyRiQACSBAQgMgAYmCA1fJgKZqKSkZOAcABkyBEI2AeQ4PQPoAACQAAIECBAAASAABAgQAAAAAAAAA==

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