1-(4-aminophenyl)ethan-1-one

• ChemBase ID: 15101
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)(C)c1ccc(cc1)N
• Canonical SMILES: CC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3
• InChIKey: GPRYKVSEZCQIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)ethan-1-one
• IUPAC Traditional name: 4-aminoacetophenone
• Synonyms: 4'-Aminoacetophenone; 4′-Aminoacetophenone; 1-(4-Aminophenyl)ethan-1-one; 4-Acetylaniline; p-AMINOACETOPHENONE; 1-(4-aminophenyl)ethan-1-one; 1-(4-aminophenyl)ethanone; 1-(4-Aminophenyl)ethanone; 1-Acetyl-4-aminobenzene; 4-Acetylphenylamine; 4-Aminophenyl Methyl Ketone; NSC 3242; p-Aminoacetophenone; 4-Aminoacetophenone; 4'-Aminoacetophenone; 4-乙酰苯胺; 4′-氨基苯乙酮; 4'-氨基苯乙酮

Database IDs

• CAS Number: 99-92-3
• EC Number: 202-801-2
• MDL Number: MFCD00007896
• Beilstein Number: 471493
• Merck Index: 14413
• PubChem SID: 24890814; 160978408
• PubChem CID: 7468

CALCULATED PROPERTIES

• Acid pKa: 16.595388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7005758
• LogD (pH = 7.4): 0.70194983
• Log P: 0.70196736
• Molar Refractivity: 41.1612 cm^3
• Polarizability: 15.201494 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 100-105°C; 103-105°C; 103-107 °C(lit.); 103-107°C; 103-108°C; 104-106 °C
• Boiling Point: 292-294°C; 292-294°C; 293 °C(lit.); 293°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT-HARMFUL
• RTECS: AM5500000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 97%; 98%; 99%
• Grade: purum p.a.
• Quality: for spectrophotometric det. of Ce, Pd
• Linear Formula: H2NC6H4COCH3

DETAILS

MP Biomedicals - 05213419

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02193785

Purity: 99%

Sigma Aldrich - A38002

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 06640

Other Notes
Reagent for the photometric determination of Ce1

Toronto Research Chemicals - A580075

A novel utilization of aminophenone derivative in toxicology, for treating intoxications with cyanogenic toxic substances.

REFERENCES

• Donoghue, N., et al.: Eur. J. Biochem., 60, 1 (1975)
• Chen, Y., et al.: J. Bacteriol., 170, 781 (1975)