4-aminophenyl tert-butyl carbonate

• ChemBase ID: 270910
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(OC(C)(C)C)Oc1ccc(N)cc1
• Canonical SMILES: O=C(Oc1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C11H15NO3/c1-11(2,3)15-10(13)14-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3
• InChIKey: CDNPVHFIIFBSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminophenyl tert-butyl carbonate
• IUPAC Traditional name: 4-aminophenyl tert-butyl carbonate
• Synonyms: (4-aminophenyl) tert-butyl carbonate

Database IDs

• MDL Number: MFCD18089381
• PubChem SID: 164326820
• PubChem CID: 11469859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4197052
• LogD (pH = 7.4): 2.4247668
• Log P: 2.4248316
• Molar Refractivity: 57.32 cm^3
• Polarizability: 22.118029 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%