methyl 2-(4-aminophenyl)acetate

• ChemBase ID: 15043
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(Cc1ccc(cc1)N)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6,10H2,1H3
• InChIKey: TVIVLENJTXGRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-aminophenyl)acetate
• Synonyms: Methyl-(4-aminophenyl)acetate; methyl 2-(4-aminophenyl)acetate; 4-Aminophenylacetic acid methyl ester; 4-[(Methoxycarbonyl)methyl]aniline; Methyl 4-aminophenylacetate

Database IDs

• CAS Number: 39552-81-3
• MDL Number: MFCD06200783
• PubChem SID: 160978350
• PubChem CID: 2761030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9014541
• LogD (pH = 7.4): 0.9276181
• Log P: 0.9279622
• Molar Refractivity: 46.8351 cm^3
• Polarizability: 17.755466 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Boiling Point: 96-100°C/0.1mm
• Hydrophobicity(logP): 0.593

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%