tert-butyl N-(benzyloxy)carbamate

• ChemBase ID: 150179
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: CC(C)(C)OC(=O)NOCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NOCc1ccccc1
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(14)13-15-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)
• InChIKey: MZNBNPWFHGWAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(benzyloxy)carbamate
• IUPAC Traditional name: tert-butyl N-(benzyloxy)carbamate
• Synonyms: tert-Butyl N-(benzyloxy)carbamate; tert-Butyl benzyloxycarbamate; N-(苄氧基)氨基甲酸叔丁酯

Database IDs

• CAS Number: 79722-21-7
• MDL Number: MFCD00191873
• PubChem SID: 24865479; 162244340
• PubChem CID: 736159

CALCULATED PROPERTIES

• Acid pKa: 9.625824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7421858
• LogD (pH = 7.4): 2.7399344
• Log P: 2.7422147
• Molar Refractivity: 60.7546 cm^3
• Polarizability: 23.970211 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H5CH2ONHCO2C(CH3)3

DETAILS

Sigma Aldrich - 407690

Packaging
5, 25 g in glass bottle