methyl N-(4-hydroxyphenyl)-N-methylcarbamate

• ChemBase ID: 259345
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(N(c1ccc(cc1)O)C)OC
• Canonical SMILES: COC(=O)N(c1ccc(cc1)O)C
• InChI: InChI=1S/C9H11NO3/c1-10(9(12)13-2)7-3-5-8(11)6-4-7/h3-6,11H,1-2H3
• InChIKey: YJSSIVOMHTUDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-hydroxyphenyl)-N-methylcarbamate
• IUPAC Traditional name: methyl N-(4-hydroxyphenyl)-N-methylcarbamate
• Synonyms: methyl N-(4-hydroxyphenyl)-N-methylcarbamate

Database IDs

• MDL Number: MFCD00583427
• PubChem SID: 164315255
• PubChem CID: 9812929

CALCULATED PROPERTIES

• Acid pKa: 9.248992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3906709
• LogD (pH = 7.4): 1.3846796
• Log P: 1.390748
• Molar Refractivity: 47.6414 cm^3
• Polarizability: 18.367506 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%