3-acetyl-6-chloro-2H-chromen-2-one

• ChemBase ID: 88726
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: o1c2ccc(cc2cc(c1=O)C(=O)C)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(c(=O)o2)C(=O)C
• InChI: InChI=1S/C11H7ClO3/c1-6(13)9-5-7-4-8(12)2-3-10(7)15-11(9)14/h2-5H,1H3
• InChIKey: VYMAEQZQRVDKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-chloro-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-6-chlorochromen-2-one
• Synonyms: 3-Acetyl-6-chloro-2H-chromen-2-one; 3-Acetyl-6-chloro-2-oxo-2H-chromene; 3-Acetyl-6-chlorocoumarin

Database IDs

• CAS Number: 53653-66-0
• PubChem SID: 162075645
• PubChem CID: 252037

CALCULATED PROPERTIES

• Acid pKa: 18.378391
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.304273
• LogD (pH = 7.4): 2.304273
• Log P: 2.304273
• Molar Refractivity: 55.9788 cm^3
• Polarizability: 21.362522 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-220°C

Safety Information

• Storage Warning: Irritant