N-{4-[(2,2,2-2H3)ethoxy]phenyl}acetamide

• ChemBase ID: 134949
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CCOc1ccc(cc1)NC(=O)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
• InChIKey: CPJSUEIXXCENMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2,2,2-^2H₃)ethoxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(2,2,2-^2H₃)ethoxy]phenyl}acetamide
• Synonyms: N-(4-Ethoxy-d5-phenyl)acetamide; Phenacetin-ethoxy-d5; N-(4-乙氧基-d5-苯基)乙酰胺; 非那西丁-乙氧基-d5

Database IDs

• CAS Number: 69323-74-6
• MDL Number: MFCD04118296
• PubChem SID: 162229224
• PubChem CID: 53733278

CALCULATED PROPERTIES

• Acid pKa: 14.978987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4100928
• LogD (pH = 7.4): 1.4100928
• Log P: 1.4100928
• Molar Refractivity: 52.1328 cm^3
• Polarizability: 19.56412 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-22
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 184.16 by atom % calculation
• Linear Formula: CH3CONHC6H4OCD2CD3

DETAILS

Sigma Aldrich - 617059

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.