(3-chloro-5-acetamidophenyl)methyl acetate

• ChemBase ID: 815683
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1c(cc(cc1COC(=O)C)Cl)NC(=O)C
• Canonical SMILES: CC(=O)OCc1cc(NC(=O)C)cc(c1)Cl
• InChI: InChI=1S/C11H12ClNO3/c1-7(14)13-11-4-9(3-10(12)5-11)6-16-8(2)15/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: XECMFRHFQQHMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-acetamidophenyl)methyl acetate
• IUPAC Traditional name: (3-chloro-5-acetamidophenyl)methyl acetate
• Synonyms: 3-acetamido-5-chlorobenzyl acetate

Database IDs

• CAS Number: 400605-46-1

CALCULATED PROPERTIES

• Acid pKa: 13.9307375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4887764
• LogD (pH = 7.4): 1.4887763
• Log P: 1.4887764
• Molar Refractivity: 61.6932 cm^3
• Polarizability: 23.421976 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%