[3-bromo-5-formyl-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 140922
• Molecular Formular: C10H12BBrO4
• Molecular Mass: 286.91488
• Monoisotopic Mass: 286.00120126
• SMILES: B(c1cc(cc(c1OC(C)C)Br)C=O)(O)O
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)B(O)O)OC(C)C
• InChI: InChI=1S/C10H12BBrO4/c1-6(2)16-10-8(11(14)15)3-7(5-13)4-9(10)12/h3-6,14-15H,1-2H3
• InChIKey: JDRHFOMNQQEZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-formyl-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-formyl-2-isopropoxyphenylboronic acid
• Synonyms: 3-Bromo-2-isopropoxy-5-formylphenylboronic acid; 3-溴-2-异丙氧基-5-甲酰基苯基硼酸

Database IDs

• CAS Number: 1072951-86-0
• MDL Number: MFCD09750471
• PubChem SID: 24885813; 162235160
• PubChem CID: 16218395

CALCULATED PROPERTIES

• Acid pKa: 8.221183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.60918
• LogD (pH = 7.4): 2.5492418
• Log P: 2.61
• Molar Refractivity: 60.4409 cm^3
• Polarizability: 24.532017 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C10H12BBrO4

DETAILS

Sigma Aldrich - 684619

General description
May contain varying amounts of anhydride.
Packaging
1, 10 g in glass bottle