(1s,5s)-9-[(1S,2R,3S,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane

• ChemBase ID: 138288
• Molecular Formular: C26H39BO
• Molecular Mass: 378.39826
• Monoisotopic Mass: 378.30939627
• SMILES: B1([C@H]2CCC[C@@H]1CCC2)[C@@H]1[C@@H]([C@H]2C([C@@H](C1)C2)(C)C)CCOCc1ccccc1
• Canonical SMILES: CC1(C)[C@H]2C[C@@H]([C@@H]([C@@H]1C2)CCOCc1ccccc1)B1[C@@H]2CCC[C@H]1CCC2
• InChI: InChI=1S/C26H39BO/c1-26(2)20-16-24(26)23(14-15-28-18-19-8-4-3-5-9-19)25(17-20)27-21-10-6-11-22(27)13-7-12-21/h3-5,8-9,20-25H,6-7,10-18H2,1-2H3/t20-,21-,22+,23+,24+,25+/m1/s1
• InChIKey: OTFFBHKQLFFQNX-FLEOUKIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-9-[(1S,2R,3S,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1s,5s)-9-[(1S,2R,3S,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]heptan-3-yl]-9-borabicyclo[3.3.1]nonane
• Synonyms: 9-BBN-nopol benzyl ether adduct, 0.5M in tetrahydrofuran solution; NB-Enantrane™; 9-BBN-诺卜醇苄基醚加合物 (0.5M)，溶于四氢呋喃 溶液

Database IDs

• CAS Number: 81971-15-5
• MDL Number: MFCD00151647
• PubChem SID: 162232545; 24856354
• PubChem CID: 12808887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3807
• LogD (pH = 7.4): 7.3807
• Log P: 7.3807
• Molar Refractivity: 112.8169 cm^3
• Polarizability: 47.00568 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.911 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-22-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C26H39BO

DETAILS

Sigma Aldrich - 270105

Legal Information
NB-Enantrane is a trademark of Sigma-Aldrich Co. LLC