methyl N-(4-methoxyphenyl)carbamate

• ChemBase ID: 42681
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(Nc1ccc(cc1)OC)OC
• Canonical SMILES: COC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C9H11NO3/c1-12-8-5-3-7(4-6-8)10-9(11)13-2/h3-6H,1-2H3,(H,10,11)
• InChIKey: XULGIYKLMVSIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-methoxyphenyl)carbamate
• IUPAC Traditional name: methyl N-(4-methoxyphenyl)carbamate
• Synonyms: Methyl N-(4-methoxyphenyl)carbamate

Database IDs

• CAS Number: 14803-72-6
• MDL Number: MFCD00025852
• PubChem SID: 162047444
• PubChem CID: 519003

CALCULATED PROPERTIES

• Acid pKa: 13.314872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6725761
• LogD (pH = 7.4): 1.6725756
• Log P: 1.6725761
• Molar Refractivity: 49.0078 cm^3
• Polarizability: 18.43753 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 89 °C; 88-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%