N-ethyl-3-hydroxybenzamide

• ChemBase ID: 266872
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1cc(O)ccc1)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C9H11NO2/c1-2-10-9(12)7-4-3-5-8(11)6-7/h3-6,11H,2H2,1H3,(H,10,12)
• InChIKey: XEARKGOSBVSNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-hydroxybenzamide
• IUPAC Traditional name: N-ethyl-3-hydroxybenzamide
• Synonyms: N-ethyl-3-hydroxybenzamide

Database IDs

• MDL Number: MFCD08729290
• PubChem SID: 164322782
• PubChem CID: 13175248

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.825448
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1006007
• LogD (pH = 7.4): 1.0849032
• Log P: 1.1008048
• Molar Refractivity: 46.7626 cm^3
• Polarizability: 17.451296 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.062

Product Information

• Purity: 95%