N-[(1,2,3,4,5,6-13C6)phenyl](1-13C)acetamide

• ChemBase ID: 135366
• Molecular Formular: C8H9NO
• Molecular Mass: 142.11174387
• Monoisotopic Mass: 142.09189778
• SMILES: C[13C](=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: C[13C](=O)N[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2+1,3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: FZERHIULMFGESH-NWWRDLAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2,3,4,5,6-^1^3C₆)phenyl](1-^1^3C)acetamide
• IUPAC Traditional name: N-[(1,2,3,4,5,6-^1^3C₆)phenyl](1-^1^3C)acetamide
• Synonyms: Acetanilide-(ring-13C6, carbonyl-13C); 乙酰苯胺-(环-13C6,羰基-13C)

Database IDs

• MDL Number: MFCD04118148
• PubChem SID: 162229640
• PubChem CID: 71309243

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.)
• Density: 1.283 g/mL at 25 °C
• Mass Shift: M+7

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 142.05 by atom % calculation
• Linear Formula: CH313CONH13C6H5

DETAILS

Sigma Aldrich - 604003

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.