{3-bromo-5-[(formyloxy)methyl]phenyl}boronic acid

• ChemBase ID: 298385
• Molecular Formular: C8H8BBrO4
• Molecular Mass: 258.86172
• Monoisotopic Mass: 257.96990114
• SMILES: B(c1cc(cc(c1)Br)COC=O)(O)O
• Canonical SMILES: O=COCc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C8H8BBrO4/c10-8-2-6(4-14-5-11)1-7(3-8)9(12)13/h1-3,5,12-13H,4H2
• InChIKey: POSASBUPLVDSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-5-[(formyloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-bromo-5-[(formyloxy)methyl]phenylboronic acid
• Synonyms: Methyl 3-borono-5-bromobenzoate; 3-Bromo-5-(methoxycarbonyl)phenylboronic acid; 3-Bromo-5-(methoxycarbonyl)benzeneboronic acid; 3-溴-5-(甲氧基羰基)苯硼酸

Database IDs

• CAS Number: 913835-87-7
• MDL Number: MFCD08689544
• PubChem SID: 180683916
• PubChem CID: 73995548

CALCULATED PROPERTIES

• Acid pKa: 8.639083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9236865
• LogD (pH = 7.4): 1.8997806
• Log P: 1.924
• Molar Refractivity: 49.7032 cm^3
• Polarizability: 20.939821 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%