4-phenylaniline

• ChemBase ID: 123075
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: c1(c2ccccc2)ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
• InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylaniline
• IUPAC Traditional name: 4-aminobiphenyl
• Synonyms: 4-Aminobiphenyl; NSC 7660; Xenylamine; 4-Aminodiphenyl; 4-ABP; 4-Aminobiphenyl; 4-Biphenylamine; 4-Biphenylylamine; 4-Phenylaniline; [1,1'-Biphenyl]-4-amine; (1,1'-Biphenyl-4-yl)amine; 4-Phenylbenzenamine; [1,1'-biphenyl]-4-amine; 4-联苯胺; 4-苯基苯胺; 对氨基苯胺; 4-氨基联苯

Database IDs

• CAS Number: 92-67-1
• EC Number: 202-177-1
• MDL Number: MFCD00007879
• Beilstein Number: 386533
• PubChem SID: 24869735; 24890702; 162217428
• PubChem CID: 7102
• CHEBI ID: 1784
• CHEMBL: 44201
• Chemspider ID: 6835
• KEGG ID: C10998
• Wikipedia Title: 4-Aminobiphenyl

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7663274
• LogD (pH = 7.4): 2.7912183
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.596966 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol; practically insoluble in water, soluble in alcohol, ether and chloroform
• Apperance: Brownish Orange Solid; white to purple crystals
• Melting Point: 52-54 °C; 52-54 °C(lit.); 52-54°C
• Boiling Point: 191 °C/15 mmHg(lit.); 302 °C
• Flash Point: 113 °C; 147°C; 235.4 °F
• Auto Ignition Point: 450°C; 842 °F
• Density: 1,16 g·cm^-3
• Vapor Pressure: 20 mbar (191 °C)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: DU8925000
• European Hazard Symbols: Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22
• Safety Statements: 53-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H302-H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... UGT1A4(54657)

Product Information

• Purity: 97%; 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: C6H5C6H4NH2

DETAILS

Sigma Aldrich - A2898

Biochem/physiol Actions
实验动物模型的肝肿瘤引发剂。3
包装
1, 5, 25 g in glass bottle
Application

• Induces DNA damage (carcinogen) in human bladder carcinoma cells and bladder tissue in mouse1
• Synthetic amine ligand for enrichment, depletion and one-step purification of leech proteins2

Toronto Research Chemicals - A601781

Induces chromosomal instability in human cancer cells.

REFERENCES

• Parsons, R., et al.: Cancer Res., 55, 5548 (1995)
• Halmes, N., et al.: Toxicol. Sci., 58, 32 (1995)
• Norppa, H., et al.: Mutat. Res., 600, 37 (1995)