tert-butyl N-phenylcarbamate

• ChemBase ID: 147926
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
• InChIKey: KZZHPWMVEVZEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-phenylcarbamate
• IUPAC Traditional name: tert-butyl N-phenylcarbamate
• Synonyms: tert-Butyl-N-phenylcarbamate; N-Boc-aniline; tert-Butyl Phenylcarbamate; N-(tert-Butoxycarbonyl)aniline; N-Phenyl-carbamic Acid 1,1-Dimethylethyl Ester; N-BOC-aniline; tert-Butyl N-Phenylurethane; tert-Butyl N-Phenylcarbamate; CARBANILIC ACID TERT-BUTYL ESTER; tert-butyl phenylcarbamate; 叔丁基-N-苯基氨基甲酸酯; N-Boc-苯胺

Database IDs

• CAS Number: 3422/1/3; 3422-01-3
• MDL Number: MFCD00043723
• PubChem SID: 24868240; 162242107
• PubChem CID: 137930

CALCULATED PROPERTIES

• Acid pKa: 13.024924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.884207
• LogD (pH = 7.4): 2.884206
• Log P: 2.884207
• Molar Refractivity: 56.3502 cm^3
• Polarizability: 21.420273 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 133-137 °C(lit.); 134 - 136°C
• Hydrophobicity(logP): 2.848

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H5NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 450359

Packaging
25 g in poly bottle

Toronto Research Chemicals - B690535

Protected Aniline.