(1S,4S)-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene

• ChemBase ID: 143132
• Molecular Formular: C20H18
• Molecular Mass: 258.35692
• Monoisotopic Mass: 258.14085058
• SMILES: c1ccc(cc1)C1=C[C@@H]2CC[C@H]1C=C2c1ccccc1
• Canonical SMILES: C1C[C@H]2C=C([C@@H]1C=C2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H18/c1-3-7-15(8-4-1)19-13-18-12-11-17(19)14-20(18)16-9-5-2-6-10-16/h1-10,13-14,17-18H,11-12H2/t17-,18-/m0/s1
• InChIKey: BDYBOFJAEBJDMI-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
• IUPAC Traditional name: (1S,4S)-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
• Synonyms: (1S,4S)-2,5-Diphenylbicyclo[2,2,2]octa-2,5-diene; (1S,4S)-2,5-二苯基二环[2,2,2]辛-2,5-二烯

Database IDs

• CAS Number: 850409-83-5
• MDL Number: MFCD15143645
• PubChem SID: 162237354
• PubChem CID: 12172177

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.085678
• LogD (pH = 7.4): 5.085678
• Log P: 5.085678
• Molar Refractivity: 85.8882 cm^3
• Polarizability: 33.021404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69-76 °C
• Optical Rotation: [α]22/D +34.0°, c = 0.7 in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-43-50/53
• Safety Statements: 26-36/37-45-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C20H18

DETAILS

Sigma Aldrich - 707163

Packaging
100, 500 mg in glass bottle