{4-chloro-3-[2-(formyloxy)ethyl]phenyl}boronic acid

• ChemBase ID: 298220
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1ccc(c(c1)CCOC=O)Cl)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)CCOC=O)Cl)O
• InChI: InChI=1S/C9H10BClO4/c11-9-2-1-8(10(13)14)5-7(9)3-4-15-6-12/h1-2,5-6,13-14H,3-4H2
• InChIKey: PVGXEFDQRARQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-3-[2-(formyloxy)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-chloro-3-[2-(formyloxy)ethyl]phenylboronic acid
• Synonyms: 4-Chloro-3-(ethoxycarbonyl)phenylboronic acid; Ethyl 5-borono-2-chlorobenzoate; 4-Chloro-3-(ethoxycarbonyl)benzeneboronic acid; 4-氯-3-(乙氧基羰基)苯硼酸

Database IDs

• CAS Number: 874219-46-2
• MDL Number: MFCD08235062
• PubChem SID: 180683751
• PubChem CID: 73995408

CALCULATED PROPERTIES

• Acid pKa: 8.716977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.901638
• LogD (pH = 7.4): 1.8815658
• Log P: 1.9019
• Molar Refractivity: 51.6402 cm^3
• Polarizability: 21.764639 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°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%