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

• ChemBase ID: 164084
• Molecular Formular: C8H8ClNO
• Molecular Mass: 175.56414903
• Monoisotopic Mass: 175.04957059
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)N[13c]1[13cH][13cH][13c]([13cH][13cH]1)Cl
• InChI: InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)/i2+1,3+1,4+1,5+1,7+1,8+1
• InChIKey: GGUOCFNAWIODMF-CLQMYPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro(1,2,3,4,5,6-^1^3C₆)phenyl]acetamide
• IUPAC Traditional name: N-[4-chloro(1,2,3,4,5,6-^1^3C₆)phenyl]acetamide
• Synonyms: N-(4-Chlorophenyl)acetamide-13C6; N-(p-Chlorophenyl)acetamide-13C6; N-Acetyl-4-chloroaniline-13C6; N-Acetyl-p-chloroaniline-13C6; p-Chloroacetanilide-13C6; NSC 40563-13C6; NSC 444-13C6; 4'-Chloroacetanilide-13C6

Database IDs

• PubChem SID: 162258219
• PubChem CID: 71314687

CALCULATED PROPERTIES

• Acid pKa: 14.314373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8150009
• LogD (pH = 7.4): 1.8150008
• Log P: 1.8150009
• Molar Refractivity: 45.7258 cm^3
• Polarizability: 17.081131 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid