[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 64025
• Molecular Formular: C13H21BClNO2
• Molecular Mass: 269.57534
• Monoisotopic Mass: 269.135387
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C.Cl
• InChI: InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;/h5-8H,9,15H2,1-4H3;1H
• InChIKey: KPECMJIHZZWTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine hydrochloride
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzylamine hydrochloride; 4-(Aminomethyl)benzeneboronic acid, pinacol ester hydrochloride; 4-Aminomethylphenylboronic acid pinacol ester hydrochloride; 4-AMINOMETHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL; (4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)MethanaMine hydrochloride; 4-(Aminomethyl)phenylboronic acid pinacol ester hydrochloride; [4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamine hydrochloride; 4-(Aminomethyl)benzeneboronic acid pinacol ester hydrochloride; 4-(氨甲基)苯硼酸频哪酯盐酸盐

Database IDs

• CAS Number: 850568-55-7; 138500-88-6
• MDL Number: MFCD02179455
• PubChem SID: 162029764
• PubChem CID: 16427088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2862107
• LogD (pH = 7.4): 1.0672764
• Log P: 3.0176
• Molar Refractivity: 64.1865 cm^3
• Polarizability: 27.377893 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-238°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 96%; 98%