4-methylaniline

• ChemBase ID: 145665
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: Cc1ccc(cc1)N
• Canonical SMILES: Cc1ccc(cc1)N
• InChI: InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
• InChIKey: RZXMPPFPUUCRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylaniline
• IUPAC Traditional name: P-toluidine
• Synonyms: 4-Methyl-benzenamine; 1-Amino-4-methylbenzene; 4-Methyl-1-aminobenzene; 4-Methylbenzenamine; 4-Methylphenylamine; NSC 114040; NSC 15350; 4-Toluidine; 4-Aminotoluene; 4-Methylaniline; p-Toluidine; p-Toluidine; 4-氨基甲苯; 4-甲基苯胺; 对甲苯胺

Database IDs

• CAS Number: 106-49-0
• EC Number: 203-403-1
• MDL Number: MFCD00007906
• Beilstein Number: 471281
• Merck Index: 149536
• PubChem SID: 162239869; 24854162; 24889243; 24869813
• PubChem CID: 7813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5426136
• LogD (pH = 7.4): 1.6560819
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.262377 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: cast in container; Off-White Solid; tan to brown powder
• Melting Point: 41-46 °C(lit.); 42-44 °C; 42-45 °C; 42-46°C; 45-47°C
• Boiling Point: 199-202°C; 200 °C(lit.)
• Flash Point: 188.6 °F; 87 °C; 88°C(190°F)
• Auto Ignition Point: 899 °F
• Density: 0.973 g/mL at 25 °C(lit.); 1.05
• Vapor Pressure: 0.26 mmHg ( 25 °C); 0.66 mmHg ( 38 °C)
• Vapor Density: 3.9 (vs air)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Air & Light Sensitive
• RTECS: XU3150000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3451; UN3451
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-36-40-43-50
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 6.6 %
• GHS Hazard statements: H301-H311-H317-H319-H331-H351-H400; H301-H311-H331-H319-H317-H351-H400
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311; P280H-P273-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3451 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99% (GC); ≥99.0%; ≥99.0% (GC); 95+%; 97%; 99%; 99.7%; 99+%
• Grade: purum; SAJ special grade
• Impurities: ≤0.2% o-toluidine; ≤0.3% water (Karl Fischer); ≤0.5% m-toluidine
• Quality: for spectrophotometric det. of Au, Tl(III), W
• Linear Formula: CH3C6H4NH2

DETAILS

Sigma Aldrich - 461121

Packaging
1 kg in glass bottle
250 g in glass bottle

Sigma Aldrich - 236314

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 89630

Other Notes
Reagent for the spectrophotometric det. of Tl(III), Au and W1,2,3

Sigma Aldrich - 16228

Caution
The change of color due to oxidation during storage does not affect most applications. A colorless product is only available directly after distillation.