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

• ChemBase ID: 87717
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1c(cc(cc1)C(=O)OCC)Cl)(O)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,13-14H,2H2,1H3
• InChIKey: JVVJLOYYNCABND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(ethoxycarbonyl)phenylboronic acid
• Synonyms: 2-CHLORO-4-(ETHOXYCARBONYL)BENZENEBORONIC ACID; 2-Chloro-4-(ethoxycarbonyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-94-6
• MDL Number: MFCD08689531
• PubChem SID: 162074757
• PubChem CID: 44119357

CALCULATED PROPERTIES

• Acid pKa: 8.179921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6469984
• LogD (pH = 7.4): 2.5815187
• Log P: 2.6479
• Molar Refractivity: 52.1822 cm^3
• Polarizability: 21.744303 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%