N-(2,4-dimethylphenyl)formamide

• ChemBase ID: 140024
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: Cc1ccc(c(c1)C)NC=O
• Canonical SMILES: O=CNc1ccc(cc1C)C
• InChI: InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)
• InChIKey: JOFDPSBOUCXJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)formamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)formamide
• Synonyms: N-(2,4-Dimethylphenyl)formamide; N-(2,4-二甲基苯基)甲酰胺

Database IDs

• CAS Number: 60397-77-5
• MDL Number: MFCD00021005
• PubChem SID: 162234269; 24881400
• PubChem CID: 92363

CALCULATED PROPERTIES

• Acid pKa: 15.936217
• 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: 16.894217 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °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%
• Linear Formula: (CH3)2C6H3NHCHO

DETAILS

Sigma Aldrich - 592587

Packaging
1 g in glass bottle