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

• ChemBase ID: 298316
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1cc(ccc1C(=O)OCC)Cl)(O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,13-14H,2H2,1H3
• InChIKey: SGPMCOBGNHZGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871329-55-4
• MDL Number: MFCD07363744
• PubChem SID: 180683847
• PubChem CID: 44784921

CALCULATED PROPERTIES

• Acid pKa: 8.105085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.646829
• LogD (pH = 7.4): 2.570087
• Log P: 2.6479
• Molar Refractivity: 52.1822 cm^3
• Polarizability: 21.739841 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°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: 98%