tert-butyl N-(2-hydroxyphenyl)carbamate

• ChemBase ID: 142153
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccccc1O
• InChI: InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9(8)13/h4-7,13H,1-3H3,(H,12,14)
• InChIKey: UQLYDIDMLDTUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-hydroxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-hydroxyphenyl)carbamate
• Synonyms: 2-Hydroxyphenyl carbamic acid tert-butyl ester; N-tert-Butoxycarbonyl-2-aminophenol; N-Boc-2-aminophenol; 2-羟基苯基氨基甲酸叔丁酯; N-叔丁氧羰基-2-氨基苯酚; N-Boc-2-氨基苯酚

Database IDs

• CAS Number: 186663-74-1
• MDL Number: MFCD06411300
• PubChem SID: 24882745; 162236383
• PubChem CID: 4935485

CALCULATED PROPERTIES

• Acid pKa: 8.616896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5803123
• LogD (pH = 7.4): 2.5552304
• Log P: 2.5806417
• Molar Refractivity: 58.3311 cm^3
• Polarizability: 22.039192 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 635960

Packaging
5, 25 g in glass bottle