(4-methoxy-3-nitrophenyl)boronic acid

• ChemBase ID: 71332
• Molecular Formular: C7H8BNO5
• Molecular Mass: 196.95312
• Monoisotopic Mass: 197.04955276
• SMILES: c1([N+](=O)[O-])cc(B(O)O)ccc1OC
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C7H8BNO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,10-11H,1H3
• InChIKey: HAQVJQNWHRUPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-methoxy-3-nitrophenylboronic acid
• Synonyms: 4-Methoxy-3-nitrophenylboronic acid; 4-Methoxy-3-nitrobenzeneboronic acid 97%

Database IDs

• CAS Number: 827614-67-5
• MDL Number: MFCD03092922
• PubChem SID: 162036922
• PubChem CID: 2759600

CALCULATED PROPERTIES

• Acid pKa: 8.534634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3403014
• LogD (pH = 7.4): 1.310122
• Log P: 1.3407
• Molar Refractivity: 43.3872 cm^3
• Polarizability: 18.025986 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219°C°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%