methyl [(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl][(1R,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borinate

• ChemBase ID: 152816
• Molecular Formular: C21H37BO
• Molecular Mass: 316.32888
• Monoisotopic Mass: 316.2937462
• SMILES: B([C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)(C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)OC
• Canonical SMILES: COB(C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
• InChI: InChI=1S/C21H37BO/c1-12-16-8-14(20(16,3)4)10-18(12)22(23-7)19-11-15-9-17(13(19)2)21(15,5)6/h12-19H,8-11H2,1-7H3/t12-,13-,14+,15+,16-,17-,18-,19?/m1/s1
• InChIKey: IAQXEQYLQNNXJC-CLIXPIQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl [(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl][(1R,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borinate
• IUPAC Traditional name: methyl (1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl(1R,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylborinate
• Synonyms: (-)-Diisopinocampheylmethoxyborane; (-)-B-Methoxydiisopinocampheylborane hydrate; (-)-二异松蒎基甲氧基硼烷; (-)-B-甲氧基二异松蒎基硼烷 水合物

Database IDs

• CAS Number: 85134-98-1(anhydrous)
• PubChem SID: 162246959; 24883670
• PubChem CID: 71311570

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5615
• LogD (pH = 7.4): 6.5615
• Log P: 6.5615
• Molar Refractivity: 92.4409 cm^3
• Polarizability: 39.220367 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]20/D -72±3°, c = 1% in diethyl ether

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

• Grade: technical
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C21H37BO · xH2O

DETAILS

Sigma Aldrich - 64955

Packaging
25 g in glass bottle