(3-bromo-5-methoxyphenyl)boronic acid

• ChemBase ID: 87781
• Molecular Formular: C7H8BBrO3
• Molecular Mass: 230.85162
• Monoisotopic Mass: 229.97498652
• SMILES: B(c1cc(cc(c1)OC)Br)(O)O
• Canonical SMILES: COc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BBrO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4,10-11H,1H3
• InChIKey: WTSXKEODVUFEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-methoxyphenylboronic acid
• Synonyms: 3-Bromo-5-methoxyphenylboronic acid; 3-Borono-5-bromoanisole; 3-Bromo-5-methoxybenzeneboronic acid 96%; 3-BROMO-5-METHOXYPHENYLBORONIC ACID; 3-溴-5-甲氧基苯硼酸

Database IDs

• CAS Number: 849062-12-0
• MDL Number: MFCD07369759
• PubChem SID: 24883874; 162074821
• PubChem CID: 16217922

CALCULATED PROPERTIES

• Acid pKa: 8.574131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.178536
• LogD (pH = 7.4): 2.1508968
• Log P: 2.1789
• Molar Refractivity: 44.6895 cm^3
• Polarizability: 18.94515 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: 224-226°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 98%
• Empirical Formula (Hill Notation): C7H8BBrO3

DETAILS

Sigma Aldrich - 652326

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of pyrazolopyrimidinamine derivatives as tyrosine and phosphinositide kinase inhibitors1