tert-butyl 2-(4-aminophenyl)acetate

• ChemBase ID: 14995
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1c(ccc(c1)CC(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(Cc1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7H,8,13H2,1-3H3
• InChIKey: OOPUFXZJWLZPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-aminophenyl)acetate
• IUPAC Traditional name: tert-butyl 2-(4-aminophenyl)acetate
• Synonyms: tert-Butyl-4-aminophenylacetate

Database IDs

• CAS Number: 174579-31-8
• MDL Number: MFCD06245494
• PubChem SID: 160978302
• PubChem CID: 2760930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9517277
• LogD (pH = 7.4): 1.9815283
• Log P: 1.9819219
• Molar Refractivity: 60.6407 cm^3
• Polarizability: 23.2781 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C

Safety Information

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

Product Information

• Purity: 98%