N-[4-hydroxy(1,2,3,4,5,6-14C6)phenyl]acetamide

• ChemBase ID: 131568
• Molecular Formular: C8H9NO2
• Molecular Mass: 163.11781193
• Monoisotopic Mass: 163.08278047
• SMILES: CC(=O)N[14c]1[14cH][14cH][14c]([14cH][14cH]1)O
• Canonical SMILES: CC(=O)N[14c]1[14cH][14cH][14c]([14cH][14cH]1)O
• InChI: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/i2+2,3+2,4+2,5+2,7+2,8+2
• InChIKey: RZVAJINKPMORJF-ANARQPDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-hydroxy(1,2,3,4,5,6-^1^4C₆)phenyl]acetamide
• IUPAC Traditional name: N-[4-hydroxy(1,2,3,4,5,6-^1^4C₆)phenyl]acetamide
• Synonyms: 4′-Hydroxyacetanilide-ring-UL-14C; p-Acetamidophenol-ring-UL-14C; Acetaminophen-ring-UL-14C

Database IDs

• CAS Number: 90135-67-4
• MDL Number: MFCD00055736
• PubChem SID: 162225846
• PubChem CID: 45379481

CALCULATED PROPERTIES

• Acid pKa: 9.464366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.907344
• LogD (pH = 7.4): 0.9036841
• Log P: 0.90739083
• Molar Refractivity: 42.9019 cm^3
• Polarizability: 15.815965 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: R; Irritant (Xi)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - 297356

包装
screw cap bottle