2-(4-chlorophenyl)-1,3,2-dioxaborinane

• ChemBase ID: 77158
• Molecular Formular: C9H10BClO2
• Molecular Mass: 196.4385
• Monoisotopic Mass: 196.04623764
• SMILES: B1(c2ccc(cc2)Cl)OCCCO1
• Canonical SMILES: Clc1ccc(cc1)B1OCCCO1
• InChI: InChI=1S/C9H10BClO2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5H,1,6-7H2
• InChIKey: QLTAXEYAYHGYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3,2-dioxaborinane
• Synonyms: 4-(1,3,2-Dioxaborinan-2-yl)chlorobenzene

Database IDs

• MDL Number: MFCD03425944
• PubChem SID: 162042032
• PubChem CID: 3468957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4879
• LogD (pH = 7.4): 3.4879
• Log P: 3.4879
• Molar Refractivity: 47.2693 cm^3
• Polarizability: 20.347897 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true