4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

• ChemBase ID: 69343
• Molecular Formular: C16H23BClNO3
• Molecular Mass: 323.62272
• Monoisotopic Mass: 323.14595168
• SMILES: N1(CCOCC1)c1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)Cl
• Canonical SMILES: Clc1cc(ccc1N1CCOCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BClNO3/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(13(18)11-12)19-7-9-20-10-8-19/h5-6,11H,7-10H2,1-4H3
• InChIKey: SKJAWVMUHVUHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• IUPAC Traditional name: 4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
• Synonyms: 4-(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine; 4-[2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine; 3-Chloro-4-(4-morpholinyl)benzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1361110-63-5
• MDL Number: MFCD18070979
• PubChem SID: 162103489
• PubChem CID: 56965741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3402
• LogD (pH = 7.4): 4.3402
• Log P: 4.3402
• Molar Refractivity: 84.021 cm^3
• Polarizability: 34.343803 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 95+%