4-(1,3,2-dioxaborinan-2-yl)benzoic acid

• ChemBase ID: 77155
• Molecular Formular: C10H11BO4
• Molecular Mass: 206.00294
• Monoisotopic Mass: 206.07503923
• SMILES: O1CCCOB1c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)B1OCCCO1
• InChI: InChI=1S/C10H11BO4/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5H,1,6-7H2,(H,12,13)
• InChIKey: YYTULIYDVGLPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,2-dioxaborinan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3,2-dioxaborinan-2-yl)benzoic acid
• Synonyms: 4-(1,2,3-Dioxaborinan-2-yl)benzoic acid

Database IDs

• CAS Number: 126747-13-5
• MDL Number: MFCD06203595
• PubChem SID: 162042029
• PubChem CID: 14527865

CALCULATED PROPERTIES

• Acid pKa: 3.576195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56438017
• LogD (pH = 7.4): -0.95979553
• Log P: 2.4858
• Molar Refractivity: 49.7207 cm^3
• Polarizability: 20.821726 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true