1-N-phenylbenzene-1,4-diamine

• ChemBase ID: 91153
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: N(c1ccc(cc1)N)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2
• InChIKey: ATGUVEKSASEFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-phenylbenzene-1,4-diamine; N1-phenylbenzene-1,4-diamine
• IUPAC Traditional name: N-phenyl-p-phenylenediamine
• Synonyms: 4-Aminodiphenylamine; N1-Phenylbenzene-1,4-diamine; 4-(Phenylamino)aniline; p-AMINODIPHENYLAMINE, TECH; N1-Phenylbenzene-1,4-diamine; 4-aminodiphenylamine; Variamine Blue RT Base; N-Phenyl-p-phenylenediamine; N-苯基-p-苯烯二胺; 4-氨基二苯胺; 对氨基二苯胺; N-苯基对苯二胺

Database IDs

• CAS Number: 101-54-2
• EC Number: 202-951-9
• MDL Number: MFCD00007850
• Beilstein Number: 908935
• PubChem SID: 162077857; 24854480; 24846124
• PubChem CID: 7564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3303084
• LogD (pH = 7.4): 2.579904
• Log P: 2.5842457
• Molar Refractivity: 59.2446 cm^3
• Polarizability: 22.244463 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C; 68-72 °C(lit.); 68-72°C; 72-76°C; 75°C
• Boiling Point: 354°C; 354°C
• Flash Point: 193°C(379°F)
• Density: 1.09

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: ST3150000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38-43-51/53; 22-36-43; R:22
• Safety Statements: 24-26-37-61; 26-36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335-H411-H401; H302-H317-H319-H400
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: technical
• Linear Formula: C6H5NHC6H4NH2

DETAILS

MP Biomedicals - 05209366

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 241393

Packaging
1 kg in glass bottle
100 g in glass bottle