{3-bromo-5-[2-(formyloxy)ethyl]phenyl}boronic acid

• ChemBase ID: 298392
• Molecular Formular: C9H10BBrO4
• Molecular Mass: 272.8883
• Monoisotopic Mass: 271.9855512
• SMILES: B(c1cc(cc(c1)Br)CCOC=O)(O)O
• Canonical SMILES: O=COCCc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C9H10BBrO4/c11-9-4-7(1-2-15-6-12)3-8(5-9)10(13)14/h3-6,13-14H,1-2H2
• InChIKey: MGANJSJJOPMSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-5-[2-(formyloxy)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-bromo-5-[2-(formyloxy)ethyl]phenylboronic acid
• Synonyms: Ethyl 3-borono-5-bromobenzoate; 3-Bromo-5-(ethoxycarbonyl)phenylboronic acid; 3-Bromo-5-(ethoxycarbonyl)benzeneboronic acid; 3-溴-5-(乙氧基羰基)苯硼酸

Database IDs

• CAS Number: 913835-88-8
• MDL Number: MFCD08689516
• PubChem SID: 180683923
• PubChem CID: 73995553

CALCULATED PROPERTIES

• Acid pKa: 8.65712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1753993
• LogD (pH = 7.4): 2.15244
• Log P: 2.1757
• Molar Refractivity: 54.4582 cm^3
• Polarizability: 22.746641 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°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: 97%