(3aS)-1-butyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole

• ChemBase ID: 143238
• Molecular Formular: C21H26BNO
• Molecular Mass: 319.24824
• Monoisotopic Mass: 319.21074486
• SMILES: B1(N2CCC[C@H]2C(O1)(c1ccccc1)c1ccccc1)CCCC
• Canonical SMILES: CCCCB1OC([C@H]2N1CCC2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26BNO/c1-2-3-16-22-23-17-10-15-20(23)21(24-22,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20H,2-3,10,15-17H2,1H3/t20-/m0/s1
• InChIKey: FUVQOWKGWXFWHP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS)-1-butyl-3,3-diphenyl-hexahydropyrrolo[1,2-c][1,3,2]oxazaborole
• IUPAC Traditional name: (3aS)-1-butyl-3,3-diphenyl-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• Synonyms: (S)-1-Butyl-3,3-diphenylhexahydropyrrolo[1,2-c][1,3,2]oxazaborole; (S)-(-)-2-Butyl-CBS-oxazaborolidine solution; (S)-1-丁基-3,3-联苯六氢吡咯并[1,2-c][1,3,2]噁唑硼烷; (S)-(-)-2-丁基-CBS-噁唑硼烷 溶液

Database IDs

• MDL Number: MFCD16621472
• PubChem SID: 162237459
• PubChem CID: 11034518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3772335
• LogD (pH = 7.4): 5.81041
• Log P: 5.82
• Molar Refractivity: 94.7508 cm^3
• Polarizability: 39.32471 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 10 °C; 50 °F
• Density: 0.916 g/mL at 25 °C
• Refractive Index: n20/D 1.514
• Optical Rotation: [α]22/D -72.0°, c = neat neat

Safety Information

• RTECS: XS5250000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1294
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-48/20-63-65-67
• Safety Statements: 26-36/37-62
• RID/ADR: UN 1294 3/PG 2

Product Information

• Concentration: 1.0 M in toluene
• Empirical Formula (Hill Notation): C21H26BNO

DETAILS

Sigma Aldrich - 720607

Packaging
5, 25 mL in glass bottle