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

• ChemBase ID: 88286
• Molecular Formular: C12H19BClNO2
• Molecular Mass: 255.54876
• Monoisotopic Mass: 255.11973693
• SMILES: B1(c2cc(ccc2)N)OC(C(O1)(C)C)(C)C.Cl
• Canonical SMILES: Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C.Cl
• InChI: InChI=1S/C12H18BNO2.ClH/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;/h5-8H,14H2,1-4H3;1H
• InChIKey: JKYHLNAXOSAGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline hydrochloride
• Synonyms: 3-Aminobenzeneboronic acid, pinacol ester hydrochloride 95%; 3-Aminophenylboronic acid pinacol ester hydrochloride; 3-Aminobenzeneboronic acid pinacol ester hydrochloride; 3-AMINOBENZENEBORONIC ACID, PINACOL ESTER HYDROCHLORIDE; 3-氨基苯硼酸频哪酯盐酸盐

Database IDs

• CAS Number: 850567-51-0
• MDL Number: MFCD06659920
• PubChem SID: 162075263
• PubChem CID: 44119537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.114821
• LogD (pH = 7.4): 3.1171699
• Log P: 3.1172
• Molar Refractivity: 60.4135 cm^3
• Polarizability: 25.143728 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-182°C; 176-182°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%