methyl 2-[4-(4-amino-2-chlorophenoxy)phenyl]acetate

• ChemBase ID: 20093
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C15H14ClNO3/c1-19-15(18)8-10-2-5-12(6-3-10)20-14-7-4-11(17)9-13(14)16/h2-7,9H,8,17H2,1H3
• InChIKey: CLKCFEFPHXAMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(4-amino-2-chlorophenoxy)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(4-amino-2-chlorophenoxy)phenyl]acetate
• Synonyms: Methyl 2-[4-(4-amino-2-chlorophenoxy)phenyl]-acetate

Database IDs

• MDL Number: MFCD08688127
• PubChem SID: 160983400
• PubChem CID: 26189724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0267193
• LogD (pH = 7.4): 3.0322235
• Log P: 3.032294
• Molar Refractivity: 77.8807 cm^3
• Polarizability: 29.981117 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false