tert-butyl N-[(2-hydroxyphenyl)methyl]carbamate

• ChemBase ID: 163184
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1cccc(c1CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1O
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-8-9-6-4-5-7-10(9)14/h4-7,14H,8H2,1-3H3,(H,13,15)
• InChIKey: SAIZFIRMLDAPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-hydroxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-hydroxyphenyl)methyl]carbamate
• Synonyms: [(2-Hydroxyphenyl)methyl]carbamic Acid 1,1-Dimethylethyl Ester; 2-(tert-Butoxycarbonylaminomethyl)phenol

Database IDs

• CAS Number: 390427-07-3
• PubChem SID: 162257319
• PubChem CID: 12074946

CALCULATED PROPERTIES

• Acid pKa: 9.228997
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2874658
• LogD (pH = 7.4): 2.281194
• Log P: 2.2875464
• Molar Refractivity: 61.3853 cm^3
• Polarizability: 23.885107 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 85-87°C

Safety Information

• Storage Condition: Refrigerator