1-N-phenyl-4-N-(propan-2-yl)benzene-1,4-diamine

• ChemBase ID: 77564
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: N(c1ccc(cc1)NC(C)C)c1ccccc1
• Canonical SMILES: CC(Nc1ccc(cc1)Nc1ccccc1)C
• InChI: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
• InChIKey: OUBMGJOQLXMSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-phenyl-4-N-(propan-2-yl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-isopropyl-4-N-phenylbenzene-1,4-diamine; IPPD
• Synonyms: 4-(Isopropylamino)diphenylamine; N-Isopropyl-N'-phenyl-p-phenylenediamine; N1-Isopropyl-N4-phenylbenzene-1,4-diamine; 4-(Isopropylamino)diphenylamine; N-Isopropyl-N'-phenyl-benzene-1,4-diamine; N-异丙基-N'-苯基-对苯二胺

Database IDs

• CAS Number: 101-72-4
• EC Number: 202-969-7
• MDL Number: MFCD00026348
• PubChem SID: 162042436
• PubChem CID: 7573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7028248
• LogD (pH = 7.4): 3.6165218
• Log P: 3.6593328
• Molar Refractivity: 73.9054 cm^3
• Polarizability: 27.784222 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-80°C; 74-80°C; 78 - 80°C
• Boiling Point: 161°C/1mm; 161°C/1mm
• Flash Point: 172°C; 172°C(342°F)
• Density: 1.040; 1.100
• Hydrophobicity(logP): 3.957

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• RTECS: ST2650000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-43-50/53
• Safety Statements: 24-37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H400-H410-H302-H317
• GHS Precautionary statements: P280G-P262-P273-P501A

Product Information

• Purity: 95%; 95+%

REFERENCES

• Antioxidant for rubbers.