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

• ChemBase ID: 143242
• Molecular Formular: C14H13BBrClO3
• Molecular Mass: 355.41922
• Monoisotopic Mass: 353.98296436
• SMILES: B(c1cc(cc(c1OCc1ccccc1Cl)Br)C)(O)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)B(O)O)OCc1ccccc1Cl
• InChI: InChI=1S/C14H13BBrClO3/c1-9-6-11(15(18)19)14(12(16)7-9)20-8-10-4-2-3-5-13(10)17/h2-7,18-19H,8H2,1H3
• InChIKey: VJOGFKWLTLTDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylphenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylphenylboronic acid
• Synonyms: 3-Bromo-2-(2′-chlorobenzyloxy)-5-methylphenylboronic acid; (3-Bromo-2-((2-chlorobenzyl)oxy)-5-methylphenyl)boronic acid; 3-BROMO-2-(2'-CHLOROBENZYLOXY)-5-METHYLPHENYLBORONIC ACID; 3-溴-2-(2′-氯苄氧基)-5-甲基苯基硼酸

Database IDs

• CAS Number: 849052-17-1
• MDL Number: MFCD06411364
• PubChem SID: 162237463; 24882689
• PubChem CID: 16217697

CALCULATED PROPERTIES

• Acid pKa: 8.352468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.940094
• LogD (pH = 7.4): 4.894996
• Log P: 4.9407
• Molar Refractivity: 79.1481 cm^3
• Polarizability: 32.08506 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-128 °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): C14H13BBrClO3

DETAILS

Sigma Aldrich - 645486

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