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

• ChemBase ID: 133221
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: CCN(CC)c1ccc(cc1)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN(c1ccc(cc1)N)CC
• InChI: InChI=1S/C10H16N2.C2H2O4/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1(4)2(5)6/h5-8H,3-4,11H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: GXSUUFAGHVDMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethylbenzene-1,4-diamine; oxalic acid
• IUPAC Traditional name: N,N-diethyl-1,4-benzenediamine; oxalic acid
• Synonyms: N,N-Diethyl-p-phenylenediamine oxalate salt; 4-Amino-N,N-diethylaniline oxalate salt; 4-氨基-N,N-二乙苯胺 草酸盐; N,N-二乙基-对苯二胺 草酸盐

Database IDs

• CAS Number: 142439-89-2
• MDL Number: MFCD00042025
• PubChem SID: 24846096; 24893925; 162227498
• PubChem CID: 252753

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (T)
• Grade: technical
• Impurities: ≤5% water; 0.5-1 mol/mol oxalic acid
• Empirical Formula (Hill Notation): C10H16N2 · C2H2O4