tert-butyl N-(3-hydroxyphenyl)carbamate

• ChemBase ID: 21897
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(Nc1cc(O)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)O
• InChI: InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h4-7,13H,1-3H3,(H,12,14)
• InChIKey: HJQNVUQTARSZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxyphenyl)carbamate
• Synonyms: tert-butyl N-(3-hydroxyphenyl)carbamate; N-Boc-3-hydroxyaniline; 3-(Boc-amino)phenol; tert-Butyl 3-hydroxyphenylcarbamate; N-Boc-3-aminophenol; N-Boc-3-氨基苯酚

Database IDs

• CAS Number: 19962-06-2
• MDL Number: MFCD06798070
• PubChem SID: 160985204; 24882744
• PubChem CID: 312485

CALCULATED PROPERTIES

• Acid pKa: 9.184109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5805523
• LogD (pH = 7.4): 2.5736036
• Log P: 2.5806417
• Molar Refractivity: 58.3311 cm^3
• Polarizability: 22.037786 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138 °C(lit.); 134-138°C; 135 - 137°C
• Hydrophobicity(logP): 2.181

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43; 43
• Safety Statements: 24-26-37-60; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H317-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: HOC6H4NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 635952

Packaging
5, 25 g in glass bottle