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

• ChemBase ID: 74664
• Molecular Formular: C12H19BClNO2
• Molecular Mass: 255.54876
• Monoisotopic Mass: 255.11973693
• SMILES: O1C(C)(C)C(OB1c1c(cccc1)N)(C)C.Cl
• Canonical SMILES: Nc1ccccc1B1OC(C(O1)(C)C)(C)C.Cl
• InChI: InChI=1S/C12H18BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;/h5-8H,14H2,1-4H3;1H
• InChIKey: XWILEMYKORLIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• Synonyms: (2-Aminophenyl)boronic acid, pinacol ester hydrochloride; (2-AMINOPHENYL)BORONIC ACID PINACOL ESTER HYDROCHLORIDE; 2-Aminophenylboronic acid pinacol ester hydrochloride; 2-Aminobenzeneboronic acid pinacol ester hydrochloride; 2-氨基苯硼酸频哪酯盐酸盐

Database IDs

• CAS Number: 393877-09-3; 191171-55-8
• MDL Number: MFCD02179449
• PubChem SID: 162039583
• PubChem CID: 44118691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1159513
• LogD (pH = 7.4): 3.1171842
• Log P: 3.1172
• Molar Refractivity: 60.4135 cm^3
• Polarizability: 25.144579 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%; 98%