(3-ethoxy-5-formylphenyl)boronic acid

• ChemBase ID: 139851
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1cc(cc(c1)OCC)C=O)(O)O
• Canonical SMILES: CCOc1cc(C=O)cc(c1)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-2-14-9-4-7(6-11)3-8(5-9)10(12)13/h3-6,12-13H,2H2,1H3
• InChIKey: UGWAEFBQEMQRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-5-formylphenyl)boronic acid
• IUPAC Traditional name: 3-ethoxy-5-formylphenylboronic acid
• Synonyms: 3-Ethoxy-5-formylphenylboronic acid; 3-乙氧基-5-甲酰基苯硼酸

Database IDs

• CAS Number: 1072952-04-5
• MDL Number: MFCD09038413
• PubChem SID: 162234099; 24883875
• PubChem CID: 16217923

CALCULATED PROPERTIES

• Acid pKa: 8.533911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4047008
• LogD (pH = 7.4): 1.3744729
• Log P: 1.4051
• Molar Refractivity: 48.3993 cm^3
• Polarizability: 19.8035 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-210 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C9H11BO3

DETAILS

Sigma Aldrich - 652342

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle