ethyl N-(4-hydroxyphenyl)carbamate

• ChemBase ID: 272016
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(Nc1ccc(cc1)O)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C9H11NO3/c1-2-13-9(12)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,12)
• InChIKey: BECNKUVYBNETOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-hydroxyphenyl)carbamate
• IUPAC Traditional name: ethyl N-(4-hydroxyphenyl)carbamate
• Synonyms: ethyl N-(4-hydroxyphenyl)carbamate

Database IDs

• MDL Number: MFCD11167769
• PubChem SID: 164327926
• PubChem CID: 602288

CALCULATED PROPERTIES

• Acid pKa: 9.288112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8834196
• LogD (pH = 7.4): 1.8779405
• Log P: 1.88349
• Molar Refractivity: 49.2741 cm^3
• Polarizability: 18.3683 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%