tert-butyl N-(4-aminophenyl)carbamate

• ChemBase ID: 52952
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1cc(ccc1NC(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(Nc1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: WIVYTYZCVWHWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-aminophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-aminophenyl)carbamate
• Synonyms: tert-Butyl 4-aminophenylcarbamate; 4-(tert-Butoxycarbonylamino)aniline; tert-Butyl-4-aminophenylcarbamate; N-Boc-p-phenylenediamine; tert-butyl N-(4-aminophenyl)carbamate; 4-(叔丁氧羰基氨基)苯胺; 叔丁基-4-氨苯基氨基甲酸酯; N-Boc-对苯二胺

Database IDs

• CAS Number: 71026-66-9
• EC Number: 275-132-7
• MDL Number: MFCD00043022
• Beilstein Number: 2969618
• PubChem SID: 162057715; 24849484
• PubChem CID: 688611

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.646537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0473647
• LogD (pH = 7.4): 2.0551803
• Log P: 2.055281
• Molar Refractivity: 61.0506 cm^3
• Polarizability: 22.563513 Å^3
• Polar Surface Area: 64.35 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.621

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 36/37-60-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (NT); 95%; 98%
• Linear Formula: (CH3)3COCONHC6H4NH2

DETAILS

Sigma Aldrich - 15485

Other Notes
Mono-N-acylated diamine, precursor of different Para-substituted anilines (e.g., 4-azido aniline);1 Synthesis of photoactivable derivative of ouabaine.2
Packaging
5, 25 g in poly bottle