N-(4-methylphenyl)formamide

• ChemBase ID: 134725
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: Cc1ccc(cc1)NC=O
• Canonical SMILES: O=CNc1ccc(cc1)C
• InChI: InChI=1S/C8H9NO/c1-7-2-4-8(5-3-7)9-6-10/h2-6H,1H3,(H,9,10)
• InChIKey: GRVKDWHXLFEVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)formamide
• IUPAC Traditional name: P-methylformanilide
• Synonyms: 4-Methylformanilide; N-(4-Tolyl)formamide; 4-甲基甲苯胺; 4'-甲基甲酰苯胺

Database IDs

• CAS Number: 3085-54-9
• EC Number: 221-400-3
• MDL Number: MFCD00014124
• Beilstein Number: 2205371
• PubChem SID: 162229001; 24881414
• PubChem CID: 76519

CALCULATED PROPERTIES

• Acid pKa: 15.710367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6756788
• LogD (pH = 7.4): 1.6756788
• Log P: 1.6756788
• Molar Refractivity: 41.4717 cm^3
• Polarizability: 15.128372 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C; 51-55 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: HCONHC6H4CH3