N-phenylethan(15N)amide

• ChemBase ID: 136902
• Molecular Formular: C8H9NO
• Molecular Mass: 136.1565689
• Monoisotopic Mass: 136.06544881
• SMILES: CC(=O)[15NH]c1ccccc1
• Canonical SMILES: CC(=O)[15NH]c1ccccc1
• InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i9+1
• InChIKey: FZERHIULMFGESH-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylethan(^1^5N)amide
• IUPAC Traditional name: N-phenylethan(^1^5N)amide
• Synonyms: Acetanilide-15N; 乙酰苯胺-15N

Database IDs

• CAS Number: 1449-75-8
• MDL Number: MFCD00084188
• PubChem SID: 162231169; 24872305
• PubChem CID: 12199326

CALCULATED PROPERTIES

• Acid pKa: 14.3760395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2109562
• LogD (pH = 7.4): 1.2109561
• Log P: 1.2109562
• Molar Refractivity: 40.921 cm^3
• Polarizability: 15.206652 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.)
• Boiling Point: 304 °C(lit.)
• Flash Point: 161 °C; 321.8 °F
• Density: 1.230 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 136.16 by atom % calculation
• Linear Formula: CH3CO15NHC6H5

DETAILS

Sigma Aldrich - 487783

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.