2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 77928
• Molecular Formular: C15H21BO3
• Molecular Mass: 260.13644
• Monoisotopic Mass: 260.15837493
• SMILES: B1(c2cc3c(cc2)OCCC3)OC(C)(C(O1)(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: NDSHAELUPJMEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chroman; 3,4-Dihydro-2H-chromene-6-boronic acid, pinacol ester; 3,4-Dihydro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-chromene; Chroman-6-boronic acid, pinacol ester; 2-(Chroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1002727-88-9
• MDL Number: MFCD12028565
• PubChem SID: 162042769
• PubChem CID: 43811034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0257
• LogD (pH = 7.4): 4.0257
• Log P: 4.0257
• Molar Refractivity: 70.0869 cm^3
• Polarizability: 29.39335 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%