{3-bromo-2-[(3-bromophenyl)methoxy]-5-methylphenyl}boronic acid

• ChemBase ID: 142283
• Molecular Formular: C14H13BBr2O3
• Molecular Mass: 399.87022
• Monoisotopic Mass: 397.93244868
• SMILES: B(c1cc(cc(c1OCc1cccc(c1)Br)Br)C)(O)O
• Canonical SMILES: Brc1cccc(c1)COc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C14H13BBr2O3/c1-9-5-12(15(18)19)14(13(17)6-9)20-8-10-3-2-4-11(16)7-10/h2-7,18-19H,8H2,1H3
• InChIKey: VWXCNKUTFMOYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(3-bromophenyl)methoxy]-5-methylphenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(3-bromophenyl)methoxy]-5-methylphenylboronic acid
• Synonyms: 3-BROMO-2-(3'-BROMOBENZYLOXY)-5-METHYLPHENYLBORONIC ACID; (3-Bromo-2-((3-bromobenzyl)oxy)-5-methylphenyl)boronic acid; 3-Bromo-2-(3′-bromobenzyloxy)-5-methylphenylboronic acid; 3-溴-2-(3′-溴苄氧基)-5-甲基苯基硼酸

Database IDs

• CAS Number: 849052-16-0
• MDL Number: MFCD06411363
• PubChem SID: 162236513; 24882688
• PubChem CID: 16217696

CALCULATED PROPERTIES

• Acid pKa: 8.3525095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.213894
• LogD (pH = 7.4): 5.1688004
• Log P: 5.2145
• Molar Refractivity: 81.9661 cm^3
• Polarizability: 33.078667 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109-113 °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-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C14H13BBr2O3

DETAILS

Sigma Aldrich - 645478

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