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

• ChemBase ID: 298277
• Molecular Formular: C9H10BClO4
• Molecular Mass: 228.4373
• Monoisotopic Mass: 228.03606688
• SMILES: B(c1ccc(c(c1)Cl)CCOC=O)(O)O
• Canonical SMILES: O=COCCc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C9H10BClO4/c11-9-5-8(10(13)14)2-1-7(9)3-4-15-6-12/h1-2,5-6,13-14H,3-4H2
• InChIKey: PJYXPKHLOFUQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850568-11-5
• MDL Number: MFCD06659875
• PubChem SID: 180683808
• PubChem CID: 73995448

CALCULATED PROPERTIES

• Acid pKa: 8.6479025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9015929
• LogD (pH = 7.4): 1.8781545
• Log P: 1.9019
• Molar Refractivity: 51.6402 cm^3
• Polarizability: 21.75851 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°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%