[4-chloro-2-(ethoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 89898
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1c(cc(cc1)Cl)C(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)c1cc(Cl)ccc1B(O)O
• InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)7-5-6(11)3-4-8(7)10(13)14/h3-5,13-14H,2H2,1H3
• InChIKey: XKWOKFJBESYBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-2-(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-2-(ethoxycarbonyl)phenylboronic acid
• Synonyms: 4-Chloro-2-(ethoxycarbonyl)phenylboronic acid; Ethyl 2-borono-5-chlorobenzoate; 4-Chloro-2-(ethoxycarbonyl)benzeneboronic acid; 4-Chloro-2-(ethoxycarbonyl)benzeneboronic acid 95%; 4-氯-2-(乙氧基羰基)苯硼酸

Database IDs

• CAS Number: 850568-61-5
• MDL Number: MFCD06659823
• PubChem SID: 162076753
• PubChem CID: 23005360

CALCULATED PROPERTIES

• Acid pKa: 8.189561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6470182
• LogD (pH = 7.4): 2.5828724
• Log P: 2.6479
• Molar Refractivity: 52.1822 cm^3
• Polarizability: 21.74181 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C; 132-134°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%