N,N-bis(propan-2-yl)-2,4-dihydro-1,3,2-benzodioxaborinin-2-amine

• ChemBase ID: 144207
• Molecular Formular: C13H20BNO2
• Molecular Mass: 233.1144
• Monoisotopic Mass: 233.15870929
• SMILES: B1(OCc2ccccc2O1)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(B1OCc2c(O1)cccc2)C(C)C)C
• InChI: InChI=1S/C13H20BNO2/c1-10(2)15(11(3)4)14-16-9-12-7-5-6-8-13(12)17-14/h5-8,10-11H,9H2,1-4H3
• InChIKey: LBKWVNXGUHDPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(propan-2-yl)-2,4-dihydro-1,3,2-benzodioxaborinin-2-amine
• IUPAC Traditional name: N,N-diisopropyl-4H-1,3,2-benzodioxaborinin-2-amine
• Synonyms: (4H-Benzo[d][1,3,2]dioxaborinin-2-yl)-diisopropyl-amine; N,N-Diisopropyl-4H-benzo[d][1,3,2]dioxaborinin-2-amine

Database IDs

• CAS Number: 791785-37-0
• MDL Number: MFCD18785739
• PubChem SID: 162238424
• PubChem CID: 11402034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0186629
• LogD (pH = 7.4): 2.2405224
• Log P: 4.1945
• Molar Refractivity: 64.6542 cm^3
• Polarizability: 27.379465 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 143.6 °F; 62 °C
• Density: 1.020 g/mL at 25 °C
• Refractive Index: n20/D 1.505

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H20BNO2

DETAILS

Sigma Aldrich - 705179

Packaging
1, 5 g in glass bottle