(2,6-dibromophenyl)boronic acid

• ChemBase ID: 142865
• Molecular Formular: C6H5BBr2O2
• Molecular Mass: 279.7217
• Monoisotopic Mass: 277.8749338
• SMILES: B(c1c(cccc1Br)Br)(O)O
• Canonical SMILES: OB(c1c(Br)cccc1Br)O
• InChI: InChI=1S/C6H5BBr2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: VDYVCYLLOZQUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dibromophenyl)boronic acid
• IUPAC Traditional name: 2,6-dibromophenylboronic acid
• Synonyms: 2,6-Dibromophenylboronic acid; 2,6-二溴苯硼酸

Database IDs

• CAS Number: 851756-50-8
• MDL Number: MFCD11656174
• PubChem SID: 162237091
• PubChem CID: 46739759

CALCULATED PROPERTIES

• Acid pKa: 8.197574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2225342
• LogD (pH = 7.4): 3.1594868
• Log P: 3.2234
• Molar Refractivity: 45.8491 cm^3
• Polarizability: 19.477106 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H5BBr2O2

DETAILS

Sigma Aldrich - 704407

Packaging
1, 5 g in glass bottle