1-N,1-N-diethylbenzene-1,4-diamine

• ChemBase ID: 47761
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(N(CC)CC)ccc(N)cc1
• Canonical SMILES: CCN(c1ccc(cc1)N)CC
• InChI: InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
• InChIKey: QNGVNLMMEQUVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: N,N-diethyl-1,4-benzenediamine
• Synonyms: 4-Amino-N,N-diethylaniline; N,N-Diethyl-p-phenylenediamine; N1,N1-diethylbenzene-1,4-diamine; N-1,N-1-Diethyl-1,4-benzenediamine; p-AMINODIETHYLANILINE; 4-氨基-N,N-二乙苯胺; N,N-二乙基-对苯二胺

Database IDs

• CAS Number: 93-05-0
• EC Number: 202-214-1
• MDL Number: MFCD00007861
• Beilstein Number: 879361
• PubChem SID: 162052524; 24846095; 24855816
• PubChem CID: 7120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.043112513
• LogD (pH = 7.4): 1.5841289
• Log P: 1.9659796
• Molar Refractivity: 54.6842 cm^3
• Polarizability: 19.996101 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-21 °C(lit.)
• Boiling Point: 115-116 °C/5 mmHg(lit.); 260-262°C
• Flash Point: 139 °C; 282.2 °F
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.571(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: SS9275000
• European Hazard Symbols: Toxic (T)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 25-34; R:25
• Safety Statements: 26-36-45; S:26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%
• Grade: technical
• Quality: dist.
• Linear Formula: (C2H5)2NC6H4NH2

DETAILS

MP Biomedicals - 05215476

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 261513

Packaging
25, 100 g in glass bottle