benzyl N-[(propan-2-yloxy)methyl]carbamate

• ChemBase ID: 143134
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: CC(C)OCNC(=O)OCc1ccccc1
• Canonical SMILES: CC(OCNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C12H17NO3/c1-10(2)16-9-13-12(14)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)
• InChIKey: NJNHLPYLCKMUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(propan-2-yloxy)methyl]carbamate
• IUPAC Traditional name: benzyl N-(isopropoxymethyl)carbamate
• Synonyms: N-Z-Isopropoxymethylamine; Benzyl N-(isopropoxymethyl)carbamate; Benzyl isopropoxymethyl-carbamate; N-Benzyloxycarbonyl-(isopropoxymethyl)amine; N-(异丙氧基甲基)氨基甲酸苄酯; N-Z-异丙氧基甲胺; 异丙氧基甲基氨基甲酸苄酯; N-苄氧羰基-(异丙氧基甲基)胺

Database IDs

• CAS Number: 1122410-32-5
• MDL Number: MFCD11506676
• PubChem SID: 162237356
• PubChem CID: 42614401

CALCULATED PROPERTIES

• Acid pKa: 13.479936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3736603
• LogD (pH = 7.4): 2.37366
• Log P: 2.3736603
• Molar Refractivity: 60.6192 cm^3
• Polarizability: 23.970398 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H17NO3

DETAILS

Sigma Aldrich - 718661

Packaging
1 g in glass bottle