4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride

• ChemBase ID: 813091
• Molecular Formular: C12H19BClNO2
• Molecular Mass: 255.54876
• Monoisotopic Mass: 255.11973693
• SMILES: Cl.CC1(C)OB(OC1(C)C)c1ccc(cc1)N
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C12H18BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;/h5-8H,14H2,1-4H3;1H
• InChIKey: BPWXBRPJNZRTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• Synonyms: (4-AMINOPHENYL)BORONIC ACID PINACOL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 214360-73-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1154773
• LogD (pH = 7.4): 3.1171782
• Log P: 3.1172
• Molar Refractivity: 60.4135 cm^3
• Polarizability: 25.14319 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%