3-[2-(1H-inden-3-yl)ethyl]-1H-indene

• ChemBase ID: 146001
• Molecular Formular: C20H18
• Molecular Mass: 258.35692
• Monoisotopic Mass: 258.14085058
• SMILES: c1ccc2c(c1)CC=C2CCC1=CCc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C(=CC2)CCC1=CCc2c1cccc2
• InChI: InChI=1S/C20H18/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18/h1-8,11-12H,9-10,13-14H2
• InChIKey: CQAQBIQKEFJNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-inden-3-yl)ethyl]-1H-indene
• IUPAC Traditional name: 1-[2-(3H-inden-1-yl)ethyl]-3H-indene
• Synonyms: 1,2-Bis(3-indenyl)ethane; 1,2-Di(3-indenyl)ethane; 1,2-二(3-茚)乙烷

Database IDs

• CAS Number: 18657-57-3
• MDL Number: MFCD00191814
• PubChem SID: 24864507; 162240201
• PubChem CID: 3488033

CALCULATED PROPERTIES

• Acid pKa: 18.637121
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5384827
• LogD (pH = 7.4): 5.5384827
• Log P: 5.5384827
• Molar Refractivity: 86.8734 cm^3
• Polarizability: 33.015667 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.); 121-125°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H18

DETAILS

Sigma Aldrich - 393223

Packaging
1, 5 g in glass bottle
Application
Useful for the preparation of chiral polymerization catalysts.1