N-(3-hydroxyphenyl)ethanimidic acid

• ChemBase ID: 104080
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C/C(=N/c1cc(O)ccc1)/O
• Canonical SMILES: Oc1cccc(c1)/N=C(\O)/C
• InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
• InChIKey: QLNWXBAGRTUKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)ethanimidic acid
• IUPAC Traditional name: N-(3-hydroxyphenyl)ethanimidic acid
• Synonyms: 3-ACETAMIDOPHENOL

Database IDs

• CAS Number: 621-42-1
• PubChem SID: 162091406
• PubChem CID: 12124

CALCULATED PROPERTIES

• Acid pKa: 7.093662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6239026
• LogD (pH = 7.4): 1.1523988
• Log P: 1.6348475
• Molar Refractivity: 43.657 cm^3
• Polarizability: 15.763757 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02154677

(3-Hydroxyacetanilide) Yellow to gray powder.