2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride

• ChemBase ID: 76668
• Molecular Formular: C13H21BClNO2
• Molecular Mass: 269.57534
• Monoisotopic Mass: 269.135387
• SMILES: O1B(c2cc(c(cc2)C)N)OC(C1(C)C)(C)C.Cl
• Canonical SMILES: Cc1ccc(cc1N)B1OC(C(O1)(C)C)(C)C.Cl
• InChI: InChI=1S/C13H20BNO2.ClH/c1-9-6-7-10(8-11(9)15)14-16-12(2,3)13(4,5)17-14;/h6-8H,15H2,1-5H3;1H
• InChIKey: YZVBFDWPOULPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• Synonyms: (3-Amino-4-methyl)benzeneboronic acid, pinacol ester hydrochloride 95%; 3-AMINO-4-METHYLPHENYLBORONIC ACID, PINACOL ESTER, HCL; 3-Amino-4-methylphenylboronic acid pinacol ester hydrochloride; 3-Amino-4-methylbenzeneboronic acid pinacol ester hydrochloride; 3-氨基-4-甲基苯硼酸频哪酯盐酸盐

Database IDs

• CAS Number: 850567-52-1
• MDL Number: MFCD06659921
• PubChem SID: 162041572
• PubChem CID: 44118756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5823677
• LogD (pH = 7.4): 3.5843744
• Log P: 3.5844
• Molar Refractivity: 65.4547 cm^3
• Polarizability: 26.90971 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-238°C; 234-238°C

Safety Information

• Storage Warning: Irritant
• 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: 95%; 98%