tert-butyl N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 66349
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)
• InChIKey: XCAQIUOFDMREBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)carbamate
• Synonyms: tert-Butyl iminodicarboxylate; Di-tert-butyl-iminodicarboxylate; Di-tert-butyl iminodicarboxylate; Di-tert-butyl iminodicarboxylate; N-BOC-tert-Butylcarbamate; Di-(tert-butyl) imidodicarbonate 97%; Bis(tert-butoxycarbonyl)ammonia; Di-tert-butyl iminodicarboxylate; tert-butyl N-[(tert-butoxy)carbonyl]carbamate; N-Boc-氨基甲酸叔丁酯; 亚氨二甲酸二叔丁酯; 亚胺二羧酸二叔丁酯

Database IDs

• CAS Number: 51779-32-9
• MDL Number: MFCD00043309
• Beilstein Number: 1911172
• PubChem SID: 24861471; 162032087; 24863377
• PubChem CID: 279800

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.61853
• Log P: 2.3048215
• Molar Refractivity: 54.8902 cm^3
• Polarizability: 21.880163 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 5.372282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.94185

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.); 114-117°C; 114-119°C
• Hydrophobicity(logP): 2.79

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96%; ≥96.0% (HPLC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: [(CH3)3COCO]2NH

DETAILS

Sigma Aldrich - 375276

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 34716

Other Notes
The sodium and potassium salts of (BOC)2NH have been shown to be convenient reagents for Gabriel-type reactions1,2,3