methyl N-(3-hydroxyphenyl)carbamate

• ChemBase ID: 259265
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(Nc1cc(O)ccc1)OC
• Canonical SMILES: COC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)9-6-3-2-4-7(10)5-6/h2-5,10H,1H3,(H,9,11)
• InChIKey: FFQQCJGNKKIRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(3-hydroxyphenyl)carbamate
• IUPAC Traditional name: methyl N-(3-hydroxyphenyl)carbamate
• Synonyms: methyl N-(3-hydroxyphenyl)carbamate

Database IDs

• CAS Number: 13683-89-1
• MDL Number: MFCD00060222
• PubChem SID: 164315175
• PubChem CID: 26181

CALCULATED PROPERTIES

• Acid pKa: 9.184301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5265927
• LogD (pH = 7.4): 1.5196471
• Log P: 1.526682
• Molar Refractivity: 44.5255 cm^3
• Polarizability: 16.5383 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%