(3-bromo-5-butoxyphenyl)boronic acid

• ChemBase ID: 140442
• Molecular Formular: C10H14BBrO3
• Molecular Mass: 272.93136
• Monoisotopic Mass: 272.02193671
• SMILES: B(c1cc(cc(c1)Br)OCCCC)(O)O
• Canonical SMILES: CCCCOc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C10H14BBrO3/c1-2-3-4-15-10-6-8(11(13)14)5-9(12)7-10/h5-7,13-14H,2-4H2,1H3
• InChIKey: OWWZXOTWNAQSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-butoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-butoxyphenylboronic acid
• Synonyms: 3-Bromo-5-butoxyphenylboronic acid; 3-溴-5-丁氧基苯硼酸

Database IDs

• CAS Number: 1072951-84-8
• MDL Number: MFCD08457637
• PubChem SID: 162234686; 24884559
• PubChem CID: 16218130

CALCULATED PROPERTIES

• Acid pKa: 8.573172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3859353
• LogD (pH = 7.4): 3.3582368
• Log P: 3.3863
• Molar Refractivity: 58.5631 cm^3
• Polarizability: 24.380922 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-123 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H14BBrO2

DETAILS

Sigma Aldrich - 661961

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle