benzyl[2-(benzylamino)ethyl]amine

• ChemBase ID: 108271
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: C(CNCc1ccccc1)NCc1ccccc1
• Canonical SMILES: N(Cc1ccccc1)CCNCc1ccccc1
• InChI: InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
• InChIKey: JUHORIMYRDESRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(benzylamino)ethyl]amine
• IUPAC Traditional name: benzathine
• Synonyms: DI-o-TOLYLETHYLENEDIAMINE; Benzathine; DBED; N,N′-Dibenzylethylenediamine; Benzathine; 1,2-Bis(benzylamino)ethane; N,N'-Dibenzylethylenediamine; N1,N2-Dibenzylethane-1,2-diamine; N,N′-二苄基乙二胺; N,N'-二苄基乙二胺

Database IDs

• CAS Number: 140-28-3
• EC Number: 205-408-4
• MDL Number: MFCD00004771
• Beilstein Number: 786668
• Merck Index: 141064
• PubChem SID: 24893762; 162094159
• PubChem CID: 8793
• CHEBI ID: 51344
• CHEMBL: 193646
• Chemspider ID: 8463
• Wikipedia Title: Benzathine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1479205
• LogD (pH = 7.4): 1.0222372
• Log P: 2.8916643
• Molar Refractivity: 76.643 cm^3
• Polarizability: 30.446726 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25°C
• Boiling Point: 184-186°C/2mm; 195 °C/4 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.02 g/mL at 25 °C(lit.); 1.025
• Refractive Index: 1.5650; n20/D 1.565(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: KV3325000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34; 22-36/37/38
• Safety Statements: 20-26-36/37/39-45; 26
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318; H302-H315-H319-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2NHCH2CH2NHCH2C6H5

DETAILS

MP Biomedicals - 05206744

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D35201

Packaging
25, 100 g in glass bottle