ethyl N-(3-hydroxyphenyl)carbamate

• ChemBase ID: 231583
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(Nc1cc(O)ccc1)OCC
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C9H11NO3/c1-2-13-9(12)10-7-4-3-5-8(11)6-7/h3-6,11H,2H2,1H3,(H,10,12)
• InChIKey: KCLZXXMMEDEBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(3-hydroxyphenyl)carbamate
• IUPAC Traditional name: ethyl N-(3-hydroxyphenyl)carbamate
• Synonyms: (3-Hydroxy-phenyl)-carbamic acid ethyl ester

Database IDs

• CAS Number: 7159-96-8
• MDL Number: MFCD00463773
• PubChem SID: 164287493
• PubChem CID: 23548

CALCULATED PROPERTIES

• Acid pKa: 9.1842375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8834007
• LogD (pH = 7.4): 1.8764541
• Log P: 1.88349
• Molar Refractivity: 49.2741 cm^3
• Polarizability: 18.369148 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%