2-chloro-4-(morpholine-4-carbonyl)phenol

• ChemBase ID: 243392
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(N1CCOCC1)c1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCOCC1
• InChI: InChI=1S/C11H12ClNO3/c12-9-7-8(1-2-10(9)14)11(15)13-3-5-16-6-4-13/h1-2,7,14H,3-6H2
• InChIKey: GKHBIPJJYHKVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(morpholine-4-carbonyl)phenol
• IUPAC Traditional name: 2-chloro-4-(morpholine-4-carbonyl)phenol
• Synonyms: 2-chloro-4-(morpholine-4-carbonyl)phenol

Database IDs

• MDL Number: MFCD06963036
• PubChem SID: 164299302
• PubChem CID: 28390445

CALCULATED PROPERTIES

• Acid pKa: 6.9524107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3382727
• LogD (pH = 7.4): 0.7822277
• Log P: 1.3532171
• Molar Refractivity: 60.79 cm^3
• Polarizability: 23.06519 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%