3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)aniline hydrochloride

• ChemBase ID: 88096
• Molecular Formular: C11H17BClNO2
• Molecular Mass: 241.52218
• Monoisotopic Mass: 241.10408687
• SMILES: Cl.B1(c2cc(ccc2)N)OCC(C)(CO1)C
• Canonical SMILES: Nc1cccc(c1)B1OCC(CO1)(C)C.Cl
• InChI: InChI=1S/C11H16BNO2.ClH/c1-11(2)7-14-12(15-8-11)9-4-3-5-10(13)6-9;/h3-6H,7-8,13H2,1-2H3;1H
• InChIKey: YQYGZJXWLKFOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)aniline hydrochloride
• Synonyms: 3-Aminobenzeneboronic acid, neopentyl glycol ester hydrochloride 95%; 3-Aminophenylboronic acid neopentyl glycol ester hydrochloride; 3-Aminobenzeneboronic acid neopentyl glycol ester hydrochloride; 3-氨基苯硼酸新戊二醇酯盐酸盐

Database IDs

• CAS Number: 850567-43-0
• MDL Number: MFCD06659912
• PubChem SID: 162075136
• PubChem CID: 44119330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2923212
• LogD (pH = 7.4): 3.2945712
• Log P: 3.2946
• Molar Refractivity: 55.9242 cm^3
• Polarizability: 23.299858 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C; 228-230°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%