N-benzyl-N-ethyl-3-methylaniline

• ChemBase ID: 109597
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: CCN(Cc1ccccc1)c1cccc(C)c1
• Canonical SMILES: CCN(c1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C16H19N/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3
• InChIKey: VIACAIAQHPLINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-3-methylaniline
• IUPAC Traditional name: N-benzyl-N-ethyl-3-methylaniline
• Synonyms: N-ETHYL-N-BENZYL-m-TOLUIDINE; N-Benzyl-N-ethyl-m-toluidine; N-苄基-N-乙基间甲苯胺

Database IDs

• CAS Number: 119-94-8
• EC Number: 204-359-6
• MDL Number: MFCD00025950
• PubChem SID: 162095247; 24846580
• PubChem CID: 67076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6333046
• LogD (pH = 7.4): 4.675428
• Log P: 4.675992
• Molar Refractivity: 74.889 cm^3
• Polarizability: 28.443956 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161-162 °C(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.770 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5870(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2753
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2753 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4N(CH2C6H5)C2H5

DETAILS

MP Biomedicals - 05211743

MP Biomedicals Rare Chemical collection