methyl 2-(4-aminophenoxy)benzoate

• ChemBase ID: 41210
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)OC)c(Oc2ccc(N)cc2)cccc1
• Canonical SMILES: COC(=O)c1ccccc1Oc1ccc(cc1)N
• InChI: InChI=1S/C14H13NO3/c1-17-14(16)12-4-2-3-5-13(12)18-11-8-6-10(15)7-9-11/h2-9H,15H2,1H3
• InChIKey: FXHKMQZPYDWTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminophenoxy)benzoate
• IUPAC Traditional name: methyl 2-(4-aminophenoxy)benzoate
• Synonyms: Methyl 2-(4-aminophenoxy)benzenecarboxylate

Database IDs

• CAS Number: 212189-58-7
• MDL Number: MFCD04117809
• PubChem SID: 162045973
• PubChem CID: 2763848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6303537
• LogD (pH = 7.4): 2.6478562
• Log P: 2.648084
• Molar Refractivity: 69.0245 cm^3
• Polarizability: 26.21419 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 78 °C; 75-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%