N-methylaniline

• ChemBase ID: 128511
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: CNc1ccccc1
• Canonical SMILES: CNc1ccccc1
• InChI: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
• InChIKey: AFBPFSWMIHJQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylaniline
• IUPAC Traditional name: methylaniline
• Synonyms: N-Methyl aniline; N-Methylaniline; N-Monomethylaniline; Anilinomethane; N-phenylmethylamine; Monomethylaniline; N-methylaminobenzene; Methylbenzeneamine; N-Methyl-phenylamine; (methylamino) benzene; N-Methylaniline; 一甲基苯胺; N-甲基苯胺

Database IDs

• CAS Number: 100-61-8; 100-618
• EC Number: 202-870-9
• MDL Number: MFCD00008283
• Beilstein Number: 741982
• Merck Index: 146019
• PubChem SID: 24873048; 24854143; 24896781; 162222818
• PubChem CID: 7515
• Wikipedia Title: N-Methylaniline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3845329
• LogD (pH = 7.4): 1.4451928
• Log P: 1.446024
• Molar Refractivity: 36.2518 cm^3
• Polarizability: 13.344026 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless liquid
• Melting Point: -57 °C(lit.); -57°C; -57°C
• Boiling Point: 194 - 196°C; 194-197°C; 196 °C(lit.)
• Flash Point: 185 °F; 85 °C; 86°C(186°F)
• Density: 0.989; 0.989 g/mL at 25 °C(lit.); 0.99 g/mL
• Refractive Index: 1.5710; n20/D 1.571; n20/D 1.571(lit.)
• Viscosity: cP at 25 °C

Safety Information

• Storage Warning: Air Sensitive
• RTECS: BY4550000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Toxic (T)
• UN Number: 2294; UN2294
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-33-50/53; R20 R21 R22 R23/24/25 R33
• Safety Statements: 1/2-28-36/37-45-60-61; 28-36/37-45-60-61; S28 S37 S45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400-H410-H227; H301-H311-H331-H373-H410
• GHS Precautionary statements: P210-P260-P301+P310-P361-P405-P501A; P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2294 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.5% (GC); 98%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5NHCH3

DETAILS

Sigma Aldrich - M29304

Packaging
1 kg in glass bottle
25, 500 g in glass bottle

Sigma Aldrich - 236233

Packaging
10, 50 g in glass bottle

REFERENCES

• N-Alkylanilines react with triethanolamine in dioxan (autoclave) in the presence of Dichlorotris(triphenylphosphine)ruthenium(II), L00373, to give the corresponding 1-alkylindole in good yield: Synth. Commun., 26, 1349 (1996).