N-[2,6-bis(propan-2-yl)phenyl]formamide

• ChemBase ID: 140353
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: CC(C)c1cccc(c1NC=O)C(C)C
• Canonical SMILES: O=CNc1c(cccc1C(C)C)C(C)C
• InChI: InChI=1S/C13H19NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-10H,1-4H3,(H,14,15)
• InChIKey: HGCULERWAGEILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-bis(propan-2-yl)phenyl]formamide
• IUPAC Traditional name: N-(2,6-diisopropylphenyl)formamide
• Synonyms: N-(2,6-Diisopropylphenyl)formamide; 2′,6′-二异丙基甲酰苯胺; N-(2,6-二异丙基苯基)甲酰胺

Database IDs

• CAS Number: 84250-69-1
• MDL Number: MFCD09265161
• PubChem SID: 162234597; 24885685
• PubChem CID: 12053263

CALCULATED PROPERTIES

• Acid pKa: 15.285744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6522758
• LogD (pH = 7.4): 3.6522758
• Log P: 3.6522758
• Molar Refractivity: 64.8121 cm^3
• Polarizability: 24.270056 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159 °C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H19NO

DETAILS

Sigma Aldrich - 682195

包装
1 g in glass bottle