5,14-dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

• ChemBase ID: 296070
• Molecular Formular: C16H14Br2
• Molecular Mass: 366.09036
• Monoisotopic Mass: 363.94622445
• SMILES: c1cc2c(cc1CCc1ccc(cc1Br)CC2)Br
• Canonical SMILES: Brc1cc2CCc3ccc(CCc1cc2)cc3Br
• InChI: InChI=1S/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2
• InChIKey: QDMAXRJHDMKTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14-dibromotricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaene
• IUPAC Traditional name: 5,14-dibromotricyclo[8.2.2.2^4,^7]hexadeca-1(12),4,6,10,13,15-hexaene
• Synonyms: (R)-4,12-Dibromo[2.2]paracyclophane; (S)-4,12-Dibromo[2.2]paracyclophane; 4,16-Dibromo[2.2]paracyclophane; (R)-4,12-二溴[2.2]对环芳烷; (S)-4,12-二溴[2.2]对环芳; 4,16-二溴[2.2]对环芳烷

Database IDs

• CAS Number: 96392-77-7
• MDL Number: MFCD09953451; MFCD09953457
• PubChem SID: 180681601
• PubChem CID: 5200652

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6102304
• LogD (pH = 7.4): 6.6102304
• Log P: 6.6102304
• Molar Refractivity: 83.922 cm^3
• Polarizability: 31.755093 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 202-204°C; 202-209°C; 249-252°C
• Optical Rotation: +123 (c=1 in chloroform); -128 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98%, ee 98%