N-methyl-N-phenylformamide

• ChemBase ID: 137298
• Molecular Formular: C8H9NO
• Molecular Mass: 136.15581484
• Monoisotopic Mass: 136.07176875
• SMILES: CN([13CH]=O)c1ccccc1
• Canonical SMILES: O=[13CH]N(c1ccccc1)C
• InChI: InChI=1S/C8H9NO/c1-9(7-10)8-5-3-2-4-6-8/h2-7H,1H3/i7+1
• InChIKey: JIKUXBYRTXDNIY-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-phenylformamide
• IUPAC Traditional name: N-methylformanilide
• Synonyms: N-Methylformanilide-1-13C; N-甲基甲酰苯胺-1-13C

Database IDs

• CAS Number: 61655-07-0
• MDL Number: MFCD00084023
• PubChem SID: 162231562; 24872804
• PubChem CID: 15620819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0263236
• LogD (pH = 7.4): 1.0263236
• Log P: 1.0263236
• Molar Refractivity: 39.5464 cm^3
• Polarizability: 15.206059 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-13 °C(lit.)
• Boiling Point: 243-244 °C(lit.)
• Flash Point: 127 °C; 260.6 °F
• Density: 1.103 g/mL at 25 °C
• Refractive Index: n20/D 1.56(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 136.16 by atom % calculation
• Linear Formula: H13CON(CH3)C6H5

DETAILS

Sigma Aldrich - 493139

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.