2-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol hydrochloride

• ChemBase ID: 144551
• Molecular Formular: C12H19BClNO3
• Molecular Mass: 271.54816
• Monoisotopic Mass: 271.11465155
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1)N)O.Cl
• Canonical SMILES: Oc1ccc(cc1N)B1OC(C(O1)(C)C)(C)C.Cl
• InChI: InChI=1S/C12H18BNO3.ClH/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8;/h5-7,15H,14H2,1-4H3;1H
• InChIKey: WCUFDNLTCCDFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol hydrochloride
• IUPAC Traditional name: 2-amino-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol hydrochloride
• Synonyms: 2-Amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol hydrochloride; 3-Amino-4-hydroxyphenylboronic acid pinacol ester hydrochloride

Database IDs

• MDL Number: MFCD20486759
• PubChem SID: 162238763
• PubChem CID: 71311100

CALCULATED PROPERTIES

• Acid pKa: 9.425126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8294103
• LogD (pH = 7.4): 2.8286076
• Log P: 2.8328
• Molar Refractivity: 62.3944 cm^3
• Polarizability: 25.743567 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-218 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H18BNO3 · HCl

DETAILS

Sigma Aldrich - 740594

Packaging
1 g in glass bottle
250 mg in glass bottle