N-(4-hydroxyphenyl)ethanimidic acid

• ChemBase ID: 105412
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C/C(=N/c1ccc(O)cc1)/O
• Canonical SMILES: Oc1ccc(cc1)/N=C(\O)/C
• InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
• InChIKey: RZVAJINKPMORJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)ethanimidic acid
• IUPAC Traditional name: α-per
• Synonyms: N-Acetyl-p-aminophenol; 4-Acetamidophenol; 4'-Hydroxyacetanilide; APAP; ACETAMINOPHEN

Database IDs

• CAS Number: 103-90-2
• EC Number: 203-157-5
• PubChem SID: 162092342
• PubChem CID: 1983

CALCULATED PROPERTIES

• Acid pKa: 7.09121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6237906
• LogD (pH = 7.4): 1.1523663
• Log P: 1.6348475
• Molar Refractivity: 43.657 cm^3
• Polarizability: 15.762809 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C
• Boiling Point: > 500 °C
• Auto Ignition Point: >= 180 °C
• Density: 1.293 g/cm^3 at 21 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AE4200000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02190091

Crystalline