4-(chloromethyl)phenyl 2-(acetyloxy)benzoate

• ChemBase ID: 158985
• Molecular Formular: C16H13ClO4
• Molecular Mass: 304.72502
• Monoisotopic Mass: 304.05023658
• SMILES: c1cccc(c1C(=O)Oc1ccc(cc1)CCl)OC(=O)C
• Canonical SMILES: ClCc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C
• InChI: InChI=1S/C16H13ClO4/c1-11(18)20-15-5-3-2-4-14(15)16(19)21-13-8-6-12(10-17)7-9-13/h2-9H,10H2,1H3
• InChIKey: HPVHLAMKCLTACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)phenyl 2-(acetyloxy)benzoate
• IUPAC Traditional name: 4-(chloromethyl)phenyl 2-(acetyloxy)benzoate
• Synonyms: 4-(Chloromethyl)phenyl 2-(Acetyloxy)benzoate; 2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester

Database IDs

• CAS Number: 410071-22-6
• PubChem SID: 162253120
• PubChem CID: 10859700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8291843
• LogD (pH = 7.4): 3.8291843
• Log P: 3.8291843
• Molar Refractivity: 78.8602 cm^3
• Polarizability: 30.591381 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Powder

DETAILS

Toronto Research Chemicals - A164360

NO-Aspirin intermediate.

REFERENCES

• Hulsman, N., et al.: J. Med. Chem., 50, 2424 (2007)