N-(2,5-dimethylphenyl)formamide

• ChemBase ID: 139528
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: Cc1ccc(c(c1)NC=O)C
• Canonical SMILES: Cc1ccc(cc1NC=O)C
• InChI: InChI=1S/C9H11NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-6H,1-2H3,(H,10,11)
• InChIKey: MVFXOAIGZVRARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethylphenyl)formamide
• IUPAC Traditional name: N-(2,5-dimethylphenyl)formamide
• Synonyms: N-(2,5-Dimethylphenyl)formamide; N-(2,5-二甲基苯)甲酰胺

Database IDs

• CAS Number: 10113-40-3
• MDL Number: MFCD00021006
• PubChem SID: 24881393; 162233776
• PubChem CID: 347690

CALCULATED PROPERTIES

• Acid pKa: 15.45129
• 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: 16.894283 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: 118-122 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C6H3NHCHO

DETAILS

Sigma Aldrich - 592463

Packaging
5 g in glass bottle