tert-butyl N-[(3-hydroxyphenyl)methyl]carbamate

• ChemBase ID: 271564
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(NCc1cc(O)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)O
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-9-5-4-6-10(14)7-9/h4-7,14H,8H2,1-3H3,(H,13,15)
• InChIKey: JEQIMDDMLRIZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-hydroxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3-hydroxyphenyl)methyl]carbamate
• Synonyms: tert-butyl N-[(3-hydroxyphenyl)methyl]carbamate; tert-Butyl (3-hydroxybenzyl)carbamate; 3-(Boc-aminomethyl)phenol

Database IDs

• CAS Number: 28387-66-8
• MDL Number: MFCD07776927
• PubChem SID: 164327474
• PubChem CID: 18369568

CALCULATED PROPERTIES

• Acid pKa: 9.415232
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.287494
• LogD (pH = 7.4): 2.283398
• Log P: 2.2875464
• Molar Refractivity: 61.3853 cm^3
• Polarizability: 23.8849 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C; 79 - 81°C
• Hydrophobicity(logP): 2.18

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%