tert-butyl N-[4-(hydroxymethyl)phenyl]carbamate

• ChemBase ID: 796392
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: N(C(=O)OC(C)(C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h4-7,14H,8H2,1-3H3,(H,13,15)
• InChIKey: YQKDTZYYROHLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(hydroxymethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(hydroxymethyl)phenyl]carbamate
• Synonyms: tert-Butyl (4-(hydroxyMethyl)phenyl)carbaMate

Database IDs

• CAS Number: 144072-29-7

CALCULATED PROPERTIES

• Acid pKa: 13.011047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1168573
• LogD (pH = 7.4): 2.116856
• Log P: 2.1168573
• Molar Refractivity: 63.1661 cm^3
• Polarizability: 23.883556 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%