N-(2,6-dimethylphenyl)formamide

• ChemBase ID: 112403
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: Cc1cccc(C)c1NC=O
• Canonical SMILES: O=CNc1c(C)cccc1C
• InChI: InChI=1S/C9H11NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-6H,1-2H3,(H,10,11)
• InChIKey: AJLHOOOTXXVJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)formamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)formamide
• Synonyms: 2,6-DIMETHYLFORMANILIDE; 2′,6′-Dimethylformanilide; 2-Formamido-m-xylene; N-(2,6-Dimethylphenyl)formamide; 2-甲酰胺基-间二甲苯; 2′,6′-二甲基甲酰苯胺; N-(2,6-二甲基苯)甲酰胺

Database IDs

• CAS Number: 607-92-1
• MDL Number: MFCD00021007
• Beilstein Number: 2207700
• PubChem SID: 24882548; 24881386; 162098186
• PubChem CID: 345859

CALCULATED PROPERTIES

• Acid pKa: 15.662239
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1891003
• LogD (pH = 7.4): 2.1891003
• Log P: 2.1891003
• Molar Refractivity: 46.5129 cm^3
• Polarizability: 16.895174 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 166-170 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)2C6H3NHCHO

DETAILS

MP Biomedicals - 05223759

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 592366

Packaging
1 g in glass bottle