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

• ChemBase ID: 142251
• Molecular Formular: C14H13BBrFO3
• Molecular Mass: 338.9646232
• Monoisotopic Mass: 338.0125149
• SMILES: B(c1cc(cc(c1OCc1cccc(c1)F)Br)C)(O)O
• Canonical SMILES: Fc1cccc(c1)COc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C14H13BBrFO3/c1-9-5-12(15(18)19)14(13(16)6-9)20-8-10-3-2-4-11(17)7-10/h2-7,18-19H,8H2,1H3
• InChIKey: NOUJKVHYFUPYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(3-fluorophenyl)methoxy]-5-methylphenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(3-fluorophenyl)methoxy]-5-methylphenylboronic acid
• Synonyms: 3-Bromo-2-(3′-fluorobenzyloxy)-5-methylphenylboronic acid; 3-BROMO-2-(3'-FLUOROBENZYLOXY)-5-METHYLPHENYLBORONIC ACID; 3-溴-2-(3′-氟苄氧基)-5-甲基苯基硼酸

Database IDs

• CAS Number: 849062-40-4
• MDL Number: MFCD06411359
• PubChem SID: 24882684; 162236481
• PubChem CID: 16217692

CALCULATED PROPERTIES

• Acid pKa: 8.352509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.561594
• LogD (pH = 7.4): 4.5165005
• Log P: 4.5622
• Molar Refractivity: 74.5597 cm^3
• Polarizability: 29.916275 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °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: 98%
• Empirical Formula (Hill Notation): C14H13BBrFO3

DETAILS

Sigma Aldrich - 645419

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