(1s,5s)-9-benzyl-9-borabicyclo[3.3.1]nonane

• ChemBase ID: 148565
• Molecular Formular: C15H21B
• Molecular Mass: 212.13824
• Monoisotopic Mass: 212.17363107
• SMILES: B1([C@H]2CCC[C@@H]1CCC2)Cc1ccccc1
• Canonical SMILES: C1C[C@@H]2CCC[C@H](C1)B2Cc1ccccc1
• InChI: InChI=1S/C15H21B/c1-2-6-13(7-3-1)12-16-14-8-4-9-15(16)11-5-10-14/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+
• InChIKey: IQRBNRFCRAJXJF-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-9-benzyl-9-borabicyclo[3.3.1]nonane
• IUPAC Traditional name: (1s,5s)-9-benzyl-9-borabicyclo[3.3.1]nonane
• Synonyms: B-Benzyl-9-BBN solution; B-苄基-9-BBN 溶液

Database IDs

• CAS Number: 53317-09-2
• MDL Number: MFCD00191773
• PubChem SID: 162242740; 24864680
• PubChem CID: 4150924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.2315
• LogD (pH = 7.4): 5.2315
• Log P: 5.2315
• Molar Refractivity: 64.5143 cm^3
• Polarizability: 27.551783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 67 °C
• Flash Point: 1.4 °F; -17 °C
• Density: 0.906 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H261-H319-H335
• GHS Precautionary statements: P210-P231 + P232-P261-P305 + P351 + P338-P422
• RID/ADR: UN 1993 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C15H21B

DETAILS

Sigma Aldrich - 396702

Packaging
100 mL in Sure/Seal™