1-(3-chloropropyl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase ID: 137321
• Molecular Formular: C38H69ClO12Si8
• Molecular Mass: 978.08426
• Monoisotopic Mass: 976.26316758
• SMILES: C1CCC(C1)[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)CCCCl
• Canonical SMILES: ClCCC[Si]12O[Si]3(O[Si]4(O[Si](O2)(O[Si]2(O[Si](O1)(O[Si](O3)(O[Si](O4)(O2)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C38H69ClO12Si8/c39-30-15-31-52-40-53(32-16-1-2-17-32)43-56(35-22-7-8-23-35)45-54(41-52,33-18-3-4-19-33)47-58(37-26-11-12-27-37)48-55(42-52,34-20-5-6-21-34)46-57(44-53,36-24-9-10-25-36)50-59(49-56,51-58)38-28-13-14-29-38/h32-38H,1-31H2
• InChIKey: IQAAOSWQOLDMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC Traditional name: 1-(3-chloropropyl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• Synonyms: 1-(3-Chloropropyl)-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; 3-Chloropropyl-POSS®; PSS-(3-Chloropropyl)-Heptacyclopentyl substituted

Database IDs

• CAS Number: 308103-62-0
• MDL Number: MFCD01321336
• PubChem SID: 24871391; 162231584
• PubChem CID: 3332878

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 12.3293
• LogD (pH = 7.4): 12.3293
• Log P: 12.3293
• Molar Refractivity: 189.7629 cm^3
• Polarizability: 95.90676 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C38H69ClO12Si8

DETAILS

Sigma Aldrich - 477591

Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.