6-amino-1,3-dihydro-2,1-benzoxaborol-1-ol hydrochloride

• ChemBase ID: 63960
• Molecular Formular: C7H9BClNO2
• Molecular Mass: 185.41586
• Monoisotopic Mass: 185.04148661
• SMILES: c1(ccc2c(c1)B(OC2)O)N.Cl
• Canonical SMILES: Nc1ccc2c(c1)B(O)OC2.Cl
• InChI: InChI=1S/C7H8BNO2.ClH/c9-6-2-1-5-4-11-8(10)7(5)3-6;/h1-3,10H,4,9H2;1H
• InChIKey: ZDCBDYGPSUVCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-dihydro-2,1-benzoxaborol-1-ol hydrochloride
• IUPAC Traditional name: 6-amino-3H-2,1-benzoxaborol-1-ol hydrochloride
• Synonyms: (5-Amino-2-hydroxymethylphenyl)-boronic acid hydrochloride, dehydrate; 6-Amino-1-hydroxy-2,1-benzoxaborolane hydrochloride; 5-Amino-2-(hydroxymethyl)benzeneboronic acid hydrochloride dehydrate; 5-Amino-2-(hydroxymethyl)benzeneboronic acid cyclic monoester hydrochloride; 5-Amino-2-(hydroxymethyl)benzeneboronic acid hemiester hydrochloride; 6-AMINO-1-HYDROXY-2,1-BENZOXABOROLANE HYDROCHLORIDE; 5-氨基-2-(羟甲基)苯硼酸半酯盐酸盐

Database IDs

• CAS Number: 117098-93-8
• MDL Number: MFCD04115645
• PubChem SID: 162029699
• PubChem CID: 44118730

CALCULATED PROPERTIES

• Acid pKa: 8.912701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3130658
• LogD (pH = 7.4): 1.3014193
• Log P: 1.3145
• Molar Refractivity: 38.3408 cm^3
• Polarizability: 15.852238 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%