tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

• ChemBase ID: 70119
• Molecular Formular: C16H16
• Molecular Mass: 208.29824
• Monoisotopic Mass: 208.12520051
• SMILES: c12CCc3ccc(CCc(cc1)cc2)cc3
• Canonical SMILES: C1Cc2ccc(cc2)CCc2ccc1cc2
• InChI: InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2
• InChIKey: OOLUVSIJOMLOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaene; tricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene
• IUPAC Traditional name: paracyclophane
• Synonyms: Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene; [2.2]Paracyclophane; DI-p-XYLENE; [2.2]Paracyclophane; Tricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene; [2.2]Paracyclophane 97%; tricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene; 三环[8.2.2.24,7]十六-4,6,10,12,13,15-己烯; 对二甲苯二聚体

Database IDs

• CAS Number: 1633-22-3
• EC Number: 216-644-2
• MDL Number: MFCD00003707
• Beilstein Number: 1910888
• PubChem SID: 24898299; 162035844
• PubChem CID: 74210

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0727253
• LogD (pH = 7.4): 5.0727253
• Log P: 5.0727253
• Molar Refractivity: 68.6764 cm^3
• Polarizability: 26.35014 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 283-288°C; 283-288°C; 285-288 °C(lit.); 287 - 288°C
• Hydrophobicity(logP): 5.192

Safety Information

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

Product Information

• Purity: ≥99.0% (HPLC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C16H16

DETAILS

MP Biomedicals - 05222279

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P225

Packaging
5 g in glass bottle