1,4-diethenylbenzene; 3-{[(2-chlorophenyl)diphenylmethyl]amino}propan-1-ol; ethenylbenzene

• ChemBase ID: 136726
• Molecular Formular: C40H40ClNO
• Molecular Mass: 586.2047
• Monoisotopic Mass: 585.27984259
• SMILES: C=Cc1ccccc1.C=Cc1ccc(cc1)C=C.c1ccc(cc1)C(c1ccccc1)(c1ccccc1Cl)NCCCO
• Canonical SMILES: C=Cc1ccccc1.C=Cc1ccc(cc1)C=C.OCCCNC(c1ccccc1Cl)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22ClNO.C10H10.C8H8/c23-21-15-8-7-14-20(21)22(24-16-9-17-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19;1-3-9-5-7-10(4-2)8-6-9;1-2-8-6-4-3-5-7-8/h1-8,10-15,24-25H,9,16-17H2;3-8H,1-2H2;2-7H,1H2
• InChIKey: ILELAKWUZSPZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethenylbenzene; 3-{[(2-chlorophenyl)diphenylmethyl]amino}propan-1-ol; ethenylbenzene
• IUPAC Traditional name: 3-{[(2-chlorophenyl)diphenylmethyl]amino}propan-1-ol; divinylbenzene; styrene
• Synonyms: 3-Hydroxypropylamine 2-chlorotrityl resin; 2-Chlorotrityl 3-hydroxypropylamine, polymer-bound; 3-羟基丙胺2-氯三苯甲基树脂; 聚合物键合型 2-氯三苯甲基3-羟基丙胺

Database IDs

• MDL Number: MFCD01632867
• PubChem SID: 24878688; 162230996
• PubChem CID: 16217064

CALCULATED PROPERTIES

• Acid pKa: 15.933765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8586774
• LogD (pH = 7.4): 4.5218763
• Log P: 4.937979
• Molar Refractivity: 105.7061 cm^3
• Polarizability: 40.918816 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 10
• 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

Product Information

• Particle Size: 100-200 mesh
• Extent of Labeling: 0.7-1.5 mmol/g loading
• Crosslinking: 1 % cross-linked