3-chloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

• ChemBase ID: 78282
• Molecular Formular: C11H14BClO3
• Molecular Mass: 240.49106
• Monoisotopic Mass: 240.07245239
• SMILES: B1(c2ccc(cc2Cl)O)OCC(CO1)(C)C
• Canonical SMILES: Oc1ccc(c(c1)Cl)B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H14BClO3/c1-11(2)6-15-12(16-7-11)9-4-3-8(14)5-10(9)13/h3-5,14H,6-7H2,1-2H3
• InChIKey: COKPFGBXJONXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104423
• PubChem CID: 51341942

CALCULATED PROPERTIES

• Acid pKa: 7.980303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.309969
• LogD (pH = 7.4): 4.2103486
• Log P: 4.3114
• Molar Refractivity: 58.0095 cm^3
• Polarizability: 24.655506 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon