1-N,1-N-diethylbenzene-1,4-diamine; sulfuric acid

• ChemBase ID: 110534
• Molecular Formular: C10H18N2O4S
• Molecular Mass: 262.32592
• Monoisotopic Mass: 262.09872807
• SMILES: OS(=O)(=O)O.CCN(CC)c1ccc(N)cc1
• Canonical SMILES: OS(=O)(=O)O.CCN(c1ccc(cc1)N)CC
• InChI: InChI=1S/C10H16N2.H2O4S/c1-3-12(4-2)10-7-5-9(11)6-8-10;1-5(2,3)4/h5-8H,3-4,11H2,1-2H3;(H2,1,2,3,4)
• InChIKey: AYLDJQABCMPYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethylbenzene-1,4-diamine; sulfuric acid
• IUPAC Traditional name: N,N-diethyl-1,4-benzenediamine; sulfuric acid
• Synonyms: 4-Amino-N,N-diethylaniline sulfate salt; N,N-Diethyl-p-phenylenediamine sulfate salt; 4-Amino-N,N-diethylaniline sulfate; N,N-Diethyl-p-phenylenediamine sulfate; p-AMINODIETHYLANILINE SULFATE; N1,N1-Diethylbenzene-1,4-diamine sulfate; 4-氨基-N,N-二乙苯胺 硫酸盐; N,N-二乙基-对苯二胺 硫酸盐; N,N-二乙基对苯二胺硫酸盐

Database IDs

• CAS Number: 6065-27-6; 6283-63-2
• EC Number: 227-995-6; 228-500-6
• MDL Number: MFCD00012993
• Beilstein Number: 4219768
• PubChem SID: 24850240; 162095818; 24846097; 24846098
• PubChem CID: 80166

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

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 183-188°C; 184-186 °C(lit.); 184-187 °C; 185-187 °C

Safety Information

• Storage Warning: Light Sensitive
• RTECS: SS9625000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (T); ≥99.0%; ≥99.0% (T); 97%
• Suitability: suitable for histochemical demonstration of nitro blue tetrazolium reduction in neutrophils
• Ignition Residue: ≤0.05%
• Quality: for spectrophotometric det. of S2-, Cl2
• Linear Formula: (C2H5)2NC6H4NH2 · H2SO4

DETAILS

MP Biomedicals - 05215441

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 168343

Packaging
5, 100 g in glass bottle

Sigma Aldrich - 07670

Other Notes
Reagent for the spectrophotometric det. of Cl2 and S2-,1