2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol

• ChemBase ID: 151357
• Molecular Formular: C30H29N3O
• Molecular Mass: 447.57076
• Monoisotopic Mass: 447.23106256
• SMILES: CC(C)(c1ccccc1)c1cc(c(c(c1)n1nc2ccccc2n1)O)C(C)(C)c1ccccc1
• Canonical SMILES: Oc1c(cc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)n1nc2c(n1)cccc2
• InChI: InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3
• InChIKey: OLFNXLXEGXRUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol
• Synonyms: 2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol; 2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol; 2-(2H-苯并三唑-2-基)-4,6-二(1-甲基-1-苯基乙基)苯酚

Database IDs

• CAS Number: 70321-86-7
• EC Number: 274-570-6
• MDL Number: MFCD00134705
• PubChem SID: 162245511; 24878100
• PubChem CID: 112412

CALCULATED PROPERTIES

• Acid pKa: 9.832912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.40778
• LogD (pH = 7.4): 8.406204
• Log P: 8.4078
• Molar Refractivity: 169.8653 cm^3
• Polarizability: 54.867657 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble35 wt. % at 20 °C; H2O: insoluble <0.04 ppm at 20 °C; methylene chloride: soluble34 wt. % at 20 °C; toluene: soluble20 wt. % at 20 °C
• Apperance: powder
• Melting Point: 139-143 °C(lit.)
• Flash Point: 195 °C; 383 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Loss on Drying: 1.0 wt. % volatility, 264°C
• Empirical Formula (Hill Notation): C30H29N3O

DETAILS

Sigma Aldrich - 535753

Packaging
100 g in glass bottle
Application
Low volatile benzotriazole UV light absorber and stabilizer.Imparts outstanding light stability for polymers processed at high temperatures such as polycarbonate, polyesters, polyacetal, polyamides, polyphenylene sulfide, polyphenylene oxide, aromatic copolymers, thermoplastic polyurethane and polyurethane fibers also highly effective for polyvinylchloride, styrene homo- and copolymers.