(2-methyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid

• ChemBase ID: 276108
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: c12c(OC(C2)C)ccc(B(O)O)c1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)B(O)O
• InChI: InChI=1S/C9H11BO3/c1-6-4-7-5-8(10(11)12)2-3-9(7)13-6/h2-3,5-6,11-12H,4H2,1H3
• InChIKey: BUNVVERIGKVWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid
• IUPAC Traditional name: 2-methyl-2,3-dihydro-1-benzofuran-5-ylboronic acid
• Synonyms: (2-methyl-2,3-dihydro-1-benzofuran-5-yl)boranediol; (2-methyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid

Database IDs

• CAS Number: 1028748-11-9
• MDL Number: MFCD11634366
• PubChem SID: 164332018
• PubChem CID: 43297227

CALCULATED PROPERTIES

• Acid pKa: 8.882285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7817209
• LogD (pH = 7.4): 1.7679008
• Log P: 1.7819
• Molar Refractivity: 44.7951 cm^3
• Polarizability: 18.926685 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%