[3-chloro-4-(morpholine-4-carbonyl)phenyl]boronic acid

• ChemBase ID: 88820
• Molecular Formular: C11H13BClNO4
• Molecular Mass: 269.48922
• Monoisotopic Mass: 269.06261598
• SMILES: B(c1cc(c(cc1)C(=O)N1CCOCC1)Cl)(O)O
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCOCC1)B(O)O
• InChI: InChI=1S/C11H13BClNO4/c13-10-7-8(12(16)17)1-2-9(10)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
• InChIKey: HPRBSCDTOODIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(morpholine-4-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(morpholine-4-carbonyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(morpholine-4-carbonyl)benzeneboronic acid 98%; 4-(4-Borono-2-chlorobenzoyl)morpholine; 3-Chloro-4-(4-morpholinylcarbonyl)benzeneboronic acid; 3-CHLORO-4-(MORPHOLINE-4-CARBONYL)BENZENEBORONIC ACID; 3-氯-4-(4-吗啉羰基)苯硼酸

Database IDs

• CAS Number: 850589-49-0
• MDL Number: MFCD07363774
• PubChem SID: 162075724
• PubChem CID: 44119419

CALCULATED PROPERTIES

• Acid pKa: 8.516028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9588839
• LogD (pH = 7.4): 0.9274307
• Log P: 0.9593
• Molar Refractivity: 63.3546 cm^3
• Polarizability: 25.671923 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186°C; 182-186°C

Safety Information

• Storage Warning: Irritant
• 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%