2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid

• ChemBase ID: 78306
• Molecular Formular: C12H14BClO4
• Molecular Mass: 268.50116
• Monoisotopic Mass: 268.06736701
• SMILES: Clc1ccc(cc1C(=O)O)B1OCC(CO1)(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H14BClO4/c1-12(2)6-17-13(18-7-12)8-3-4-10(14)9(5-8)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
• InChIKey: ODZSPWUKGQHFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid
• Synonyms: 2-Chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid; 3-Carboxy-4-chlorobenzeneboronic acid, neopentyl glycol ester

Database IDs

• PubChem SID: 162104426
• PubChem CID: 51341948

CALCULATED PROPERTIES

• Acid pKa: 2.9675293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6077601
• LogD (pH = 7.4): 0.50154227
• Log P: 4.1117
• Molar Refractivity: 63.2848 cm^3
• Polarizability: 26.425768 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon