3-hydroxy-N-methylbenzamide

• ChemBase ID: 256603
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cc(O)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C8H9NO2/c1-9-8(11)6-3-2-4-7(10)5-6/h2-5,10H,1H3,(H,9,11)
• InChIKey: JJDMDNNJDGIVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-methylbenzamide
• IUPAC Traditional name: 3-hydroxy-N-methylbenzamide
• Synonyms: 3-hydroxy-N-methylbenzamide

Database IDs

• CAS Number: 15788-97-3
• MDL Number: MFCD08729289
• PubChem SID: 164312513
• PubChem CID: 353710

CALCULATED PROPERTIES

• Acid pKa: 8.826251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74379325
• LogD (pH = 7.4): 0.7281242
• Log P: 0.74399686
• Molar Refractivity: 42.014 cm^3
• Polarizability: 15.615175 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%