{3-[4-(heptyloxy)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142457
• Molecular Formular: C20H27BO4
• Molecular Mass: 342.23698
• Monoisotopic Mass: 342.20023974
• SMILES: B(c1cccc(c1)COc1ccc(cc1)OCCCCCCC)(O)O
• Canonical SMILES: CCCCCCCOc1ccc(cc1)OCc1cccc(c1)B(O)O
• InChI: InChI=1S/C20H27BO4/c1-2-3-4-5-6-14-24-19-10-12-20(13-11-19)25-16-17-8-7-9-18(15-17)21(22)23/h7-13,15,22-23H,2-6,14,16H2,1H3
• InChIKey: YUUHHALRCQFRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(heptyloxy)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[4-(heptyloxy)phenoxymethyl]phenylboronic acid
• Synonyms: 3-(4′-Heptyloxyphenoxymethyl)phenylboronic acid; (3-((4-(Heptyloxy)phenoxy)methyl)phenyl)boronic acid; 3-(4′-庚氧基苯氧基甲基)苯基硼酸

Database IDs

• CAS Number: 870778-93-1
• MDL Number: MFCD07784350
• PubChem SID: 162236686; 24883808
• PubChem CID: 16217902

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.307041
• LogD (pH = 7.4): 5.287218
• Log P: 5.3073
• Molar Refractivity: 95.8191 cm^3
• Polarizability: 39.213917 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-164 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C20H27BO4

DETAILS

Sigma Aldrich - 651214

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle