1-propyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 78163
• Molecular Formular: C12H21BN2O2
• Molecular Mass: 236.11834
• Monoisotopic Mass: 236.16960832
• SMILES: n1(cc(B2OC(C(O2)(C)C)(C)C)cn1)CCC
• Canonical SMILES: CCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3
• InChIKey: BKLGYJWLZWMIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-propyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(Propyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Propyl-1H-pyrazole-4-boronic acid, pinacol ester; 1-Propyl-1H-pyrazole-4-boronic acid pinacol ester; 1-PROPYL-1H-PYRAZOLE-4-BORONIC ACID PINACOL ESTER; 1-丙基-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 827614-69-7
• MDL Number: MFCD05663871
• PubChem SID: 162042978
• PubChem CID: 2760487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.985368
• LogD (pH = 7.4): 2.9853995
• Log P: 2.9854
• Molar Refractivity: 73.8891 cm^3
• Polarizability: 26.258596 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C/0.065mm
• Flash Point: 109.4 °F; 43 °C
• Density: 0.996 g/mL at 25 °C
• Refractive Index: n20/D 1.476

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H21BN2O2

DETAILS

Sigma Aldrich - 706051

Packaging
1 g in glass bottle