{3-bromo-2-[(3-methoxyphenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142274
• Molecular Formular: C14H14BBrO4
• Molecular Mass: 336.97356
• Monoisotopic Mass: 336.01685133
• SMILES: B(c1cccc(c1OCc1cccc(c1)OC)Br)(O)O
• Canonical SMILES: COc1cccc(c1)COc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C14H14BBrO4/c1-19-11-5-2-4-10(8-11)9-20-14-12(15(17)18)6-3-7-13(14)16/h2-8,17-18H,9H2,1H3
• InChIKey: JNPYQBOHAURAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(3-methoxyphenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(3-methoxyphenyl)methoxy]phenylboronic acid
• Synonyms: 3-BROMO-2-(3'-METHOXYBENZYLOXY)PHENYLBORONIC ACID; 3-Bromo-2-(3′-methoxybenzyloxy)phenylboronic acid; 3-溴-2-(3′-甲氧基苄氧基)苯硼酸

Database IDs

• CAS Number: 849052-24-0
• MDL Number: MFCD06411374
• PubChem SID: 162236504; 24883405
• PubChem CID: 16217833

CALCULATED PROPERTIES

• Acid pKa: 8.338894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7021744
• LogD (pH = 7.4): 3.6557207
• Log P: 3.7028
• Molar Refractivity: 75.7653 cm^3
• Polarizability: 30.943747 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H14BBrO4

DETAILS

Sigma Aldrich - 645850

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