bis({[(1R,2S,7R,9S)-3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-yl]methyl})borane

• ChemBase ID: 139224
• Molecular Formular: C30H51B
• Molecular Mass: 422.53694
• Monoisotopic Mass: 422.40838203
• SMILES: B(CC1[C@@H]2CC[C@@H]3[C@H]2C(CCC[C@]13C)(C)C)CC1[C@@H]2CC[C@@H]3[C@H]2C(CCC[C@]13C)(C)C
• Canonical SMILES: CC1(C)CCC[C@]2([C@H]3[C@@H]1[C@@H](CC3)C2CBCC1[C@@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C)C
• InChI: InChI=1S/C30H51B/c1-27(2)13-7-15-29(5)21-11-9-19(25(21)27)23(29)17-31-18-24-20-10-12-22-26(20)28(3,4)14-8-16-30(22,24)6/h19-26,31H,7-18H2,1-6H3/t19-,20-,21+,22+,23?,24?,25-,26-,29-,30-/m0/s1
• InChIKey: IPXFSDFIJKJCCK-WLCGAAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({[(1R,2S,7R,9S)-3,3,7-trimethyltricyclo[5.4.0.0^2,^9]undecan-8-yl]methyl})borane
• IUPAC Traditional name: bis({[(1R,2S,7R,9S)-3,3,7-trimethyltricyclo[5.4.0.0^2,^9]undecan-8-yl]methyl})borane
• Synonyms: Dilongifolylborane

Database IDs

• CAS Number: 77882-24-7
• MDL Number: MFCD00134333
• PubChem SID: 24864008; 162233472
• PubChem CID: 16212449

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.8016
• LogD (pH = 7.4): 8.8016
• Log P: 8.8016
• Molar Refractivity: 128.7122 cm^3
• Polarizability: 53.711155 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169-172 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (CH)
• Empirical Formula (Hill Notation): C30H51B

DETAILS

Sigma Aldrich - 38488

Other Notes
For the asymmetric hydroboration especially of aliphatic, trisubstituted, acyclic olefins1,2