1-{3-[(4-methylphenyl)methoxy]phenyl}-3-phenyltriaz-1-ene

• ChemBase ID: 139450
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: Cc1ccc(cc1)COc1cccc(c1)/N=N/Nc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)COc1cccc(c1)/N=N/Nc1ccccc1
• InChI: InChI=1S/C20H19N3O/c1-16-10-12-17(13-11-16)15-24-20-9-5-8-19(14-20)22-23-21-18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,21,22)
• InChIKey: IIMUSUUZQSGKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methylphenyl)methoxy]phenyl}-3-phenyltriaz-1-ene
• IUPAC Traditional name: 1-{3-[(4-methylphenyl)methoxy]phenyl}-3-phenyltriaz-1-ene
• Synonyms: 4-(Benzylazoamino)phenoxymethylpolystyrene; 4-(Benzyltriazeno)phenoxymethylpolystyrene; 3-Benzyl-1-phenyltriazene, polymer-bound; 4-(苄基三氮烯基)苯氧基甲基聚苯乙烯; 4-(苄基偶氮氨基)苯氧甲基聚苯乙烯; 聚合物键合型 3-苄基-1-苯基三氮烯

Database IDs

• MDL Number: MFCD06411727
• PubChem SID: 162233698
• PubChem CID: 71310249

CALCULATED PROPERTIES

• Acid pKa: 19.099209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0022354
• LogD (pH = 7.4): 6.0022383
• Log P: 6.0022383
• Molar Refractivity: 101.5003 cm^3
• Polarizability: 36.614853 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Particle Size: 100-200 mesh
• Extent of Labeling: ~0.8 mmol/g loading
• Matrix: crosslinked with 2% DVB

DETAILS

Sigma Aldrich - 89102

Other Notes
Polymer-bound reagent for the conversion of acids into benzyl esters1
Packaging
5 g in poly bottle