2-chloro-1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole

• ChemBase ID: 88582
• Molecular Formular: C10H16BClN2O2
• Molecular Mass: 242.51024
• Monoisotopic Mass: 242.09933584
• SMILES: B1(c2cnc(n2C)Cl)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(n1C)Cl
• InChI: InChI=1S/C10H16BClN2O2/c1-9(2)10(3,4)16-11(15-9)7-6-13-8(12)14(7)5/h6H,1-5H3
• InChIKey: MOQXZCYTVMKINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-chloro-1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• Synonyms: 2-Chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole; 2-Chloro-1-methyl-1H-imidazole-5-boronic acid, pinacol ester; 2-Chloro-1-methyl-1H-imidazole-5-boronic acid pinacol ester; 2-氯-1-甲基-1H-咪唑-5-硼酸频哪酯

Database IDs

• CAS Number: 1315281-29-8
• MDL Number: MFCD11100959
• PubChem SID: 162104673
• PubChem CID: 45588157

CALCULATED PROPERTIES

• Log P: 2.8951
• Molar Refractivity: 57.8438 cm^3
• Polarizability: 24.57049 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8939815
• LogD (pH = 7.4): 2.8950858

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%