4-methyl-2-oxo-2H-chromen-7-yl 2-chloroacetate

• ChemBase ID: 57380
• Molecular Formular: C12H9ClO4
• Molecular Mass: 252.65046
• Monoisotopic Mass: 252.01893645
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)C)OC(=O)CCl
• Canonical SMILES: ClCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H9ClO4/c1-7-4-11(14)17-10-5-8(2-3-9(7)10)16-12(15)6-13/h2-5H,6H2,1H3
• InChIKey: DNVAMQZOGHDQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-chloroacetate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-chloroacetate
• Synonyms: 4-Methyl-2-oxo-2H-chromen-7-yl chloroacetate; 4-methyl-2-oxo-2H-chromen-7-yl 2-chloroacetate

Database IDs

• CAS Number: 105738-24-7
• MDL Number: MFCD01034923
• PubChem SID: 162062143
• PubChem CID: 723851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.227359
• LogD (pH = 7.4): 2.227359
• Log P: 2.227359
• Molar Refractivity: 61.7162 cm^3
• Polarizability: 23.86844 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.617

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%