{3-bromo-2-[(4-chlorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142275
• Molecular Formular: C13H11BBrClO3
• Molecular Mass: 341.39264
• Monoisotopic Mass: 339.96731429
• SMILES: B(c1cccc(c1OCc1ccc(cc1)Cl)Br)(O)O
• Canonical SMILES: Clc1ccc(cc1)COc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C13H11BBrClO3/c15-12-3-1-2-11(14(17)18)13(12)19-8-9-4-6-10(16)7-5-9/h1-7,17-18H,8H2
• InChIKey: KBWXXELCTOFTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(4-chlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(4-chlorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-Bromo-2-(4′-chlorobenzyloxy)phenylboronic acid; 3-BROMO-2-(4'-CHLOROBENZYLOXY)PHENYLBORONIC ACID; (3-Bromo-2-((4-chlorobenzyl)oxy)phenyl)boronic acid; 3-溴-2-(4′-氯苄氧基)-苯基硼酸

Database IDs

• CAS Number: 849052-23-9
• MDL Number: MFCD06411373
• PubChem SID: 162236505; 24883404
• PubChem CID: 16217832

CALCULATED PROPERTIES

• Acid pKa: 8.338895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4728746
• LogD (pH = 7.4): 4.4264207
• Log P: 4.4735
• Molar Refractivity: 74.1069 cm^3
• Polarizability: 30.33059 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-109 °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): C13H11BBrClO3

DETAILS

Sigma Aldrich - 645842

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