3-methylaniline

• ChemBase ID: 89772
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N
• InChI: InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
• InChIKey: JJYPMNFTHPTTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylaniline
• IUPAC Traditional name: M-toluidine
• Synonyms: m-TOLUIDINE; 3-Methylaniline; m-Toluidine; m-Toluidine; 3-Aminotoluene; 3-Methylaniline; 3-甲基苯胺; 间甲苯胺

Database IDs

• CAS Number: 108-44-1
• EC Number: 203-583-1
• MDL Number: MFCD00007808
• Beilstein Number: 635944
• Merck Index: 149536
• PubChem SID: 24873429; 162076628; 24869600
• PubChem CID: 7934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5685256
• LogD (pH = 7.4): 1.6564946
• Log P: 1.6577413
• Molar Refractivity: 35.7996 cm^3
• Polarizability: 13.263287 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C; -30°C
• Boiling Point: 203-204 °C(lit.); 203-204°C; 203-204°C
• Flash Point: 186.8 °F; 85°C; 85°C(185°F); 86 °C
• Density: 0.992; 0.999; 0.999 g/mL at 25 °C(lit.)
• Refractive Index: 1.567; 1.5670; n20/D 1.567; n20/D 1.567(lit.)

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold
• RTECS: XU2800000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1708; UN1708
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-50
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400; H301-H311-H331-H373-H400-H227
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311; P280H-P273-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1708 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: analytical standard, for environmental analysis; technical
• Linear Formula: CH3C6H4NH2

DETAILS

MP Biomedicals - 05218715

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 511218

Packaging
1 L in glass bottle
5, 100 mL in glass bottle