tert-butyl N-(4-hydroxyphenyl)carbamate

• ChemBase ID: 34273
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(Nc1ccc(cc1)O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h4-7,13H,1-3H3,(H,12,14)
• InChIKey: YRQMBQUMJFVZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-hydroxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-hydroxyphenyl)carbamate
• Synonyms: tert-Butyl 4-hydroxyphenylcarbamate; N-Boc-4-aminophenol; N-Boc-4-aminophenol; N-Boc-4-hydroxyaniline; 4-N-Boc-Aminophenol; tert-butyl N-(4-hydroxyphenyl)carbamate; N-Boc-4-氨基苯酚; 4-(BOC-氨基)酚; 氧羰酰-4-羟基苯胺

Database IDs

• CAS Number: 54840-15-2
• MDL Number: MFCD00226573
• PubChem SID: 160997580; 24880871
• PubChem CID: 2756771

CALCULATED PROPERTIES

• Acid pKa: 9.287356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5805712
• LogD (pH = 7.4): 2.5750828
• Log P: 2.5806417
• Molar Refractivity: 58.3311 cm^3
• Polarizability: 22.036924 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C; 140-144 °C(lit.); 143-147 °C(lit.)
• 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
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 576646

Packaging
5, 25 g in glass bottle