[3-(dimethoxymethyl)-4-nitrophenyl]boronic acid

• ChemBase ID: 802022
• Molecular Formular: C9H12BNO6
• Molecular Mass: 241.00568
• Monoisotopic Mass: 241.07576751
• SMILES: B(O)(O)c1cc(c(cc1)[N+](=O)[O-])C(OC)OC
• Canonical SMILES: COC(c1cc(ccc1[N+](=O)[O-])B(O)O)OC
• InChI: InChI=1S/C9H12BNO6/c1-16-9(17-2)7-5-6(10(12)13)3-4-8(7)11(14)15/h3-5,9,12-13H,1-2H3
• InChIKey: MUEJQFWHPDIQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethoxymethyl)-4-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(dimethoxymethyl)-4-nitrophenylboronic acid
• Synonyms: [3-(DIMETHOXYMETHYL)-4-NITROPHENYL]BORONIC ACID

Database IDs

• CAS Number: 898825-55-3

CALCULATED PROPERTIES

• Acid pKa: 8.327621
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5085582
• LogD (pH = 7.4): 1.4609486
• Log P: 1.5092
• Molar Refractivity: 54.2722 cm^3
• Polarizability: 22.421473 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%