methyl 4-(2-amino-4-chlorophenoxy)benzoate

• ChemBase ID: 19695
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: C(=O)(c1ccc(Oc2c(cc(cc2)Cl)N)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(cc1N)Cl
• InChI: InChI=1S/C14H12ClNO3/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)16/h2-8H,16H2,1H3
• InChIKey: RUJXFGRLQBEHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-amino-4-chlorophenoxy)benzoate
• IUPAC Traditional name: methyl 4-(2-amino-4-chlorophenoxy)benzoate
• Synonyms: Methyl 4-(2-amino-4-chlorophenoxy)benzoate

Database IDs

• MDL Number: MFCD08688122
• PubChem SID: 160983002
• PubChem CID: 17451080

CALCULATED PROPERTIES

• Acid pKa: 19.752758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2519546
• LogD (pH = 7.4): 3.2521265
• Log P: 3.2521286
• Molar Refractivity: 73.8293 cm^3
• Polarizability: 28.094728 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 4.155

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%