6-nitro-1,3-dihydro-2,1-benzoxaborol-1-ol

• ChemBase ID: 76495
• Molecular Formular: C7H6BNO4
• Molecular Mass: 178.93784
• Monoisotopic Mass: 179.03898808
• SMILES: B1(c2cc(ccc2CO1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C7H6BNO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3,10H,4H2
• InChIKey: GFFKBQCIGADRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-dihydro-2,1-benzoxaborol-1-ol
• IUPAC Traditional name: 6-nitro-3H-2,1-benzoxaborol-1-ol
• Synonyms: 2-Hydroxymethyl-5-nitrobenzeneboronic acid cyclic monoester; 2-Hydroxymethyl-5-nitrobenzeneboronic acid hemiester; 6-Nitrobenzo[c][1,2]oxaborol-1(3H)-ol; 1-Hydroxy-6-nitro-2,1-benzoxaborolane; 2-(Hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate; 2-羟基甲基-5-硝基苯硼酸半酯

Database IDs

• CAS Number: 118803-40-0
• MDL Number: MFCD04115657
• PubChem SID: 162041399
• PubChem CID: 3813634

CALCULATED PROPERTIES

• Acid pKa: 8.616295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0509696
• LogD (pH = 7.4): 2.0258217
• Log P: 2.0513
• Molar Refractivity: 40.9651 cm^3
• Polarizability: 16.644306 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-182°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 96%