(4-amino-3-nitrophenyl)boronic acid

• ChemBase ID: 140960
• Molecular Formular: C6H7BN2O4
• Molecular Mass: 181.94178
• Monoisotopic Mass: 182.04988711
• SMILES: B(c1ccc(c(c1)[N+](=O)[O-])N)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])N)O
• InChI: InChI=1S/C6H7BN2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H,8H2
• InChIKey: IRTXQNNJQZNKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-amino-3-nitrophenylboronic acid
• Synonyms: 4-Amino-3-nitrophenylboronic acid; 4-AMINO-3-NITROPHENYLBORONIC ACID; 4-氨基-3-硝基苯硼酸

Database IDs

• CAS Number: 89466-07-9
• MDL Number: MFCD07437851
• PubChem SID: 162235197; 24883847
• PubChem CID: 16217915

CALCULATED PROPERTIES

• Acid pKa: 8.750548
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4599575
• LogD (pH = 7.4): 1.4413462
• Log P: 1.4602
• Molar Refractivity: 41.6244 cm^3
• Polarizability: 16.636602 Å^3
• Polar Surface Area: 109.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-225 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H7BN2O4

DETAILS

Sigma Aldrich - 651621

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle