4-aminophenol

• ChemBase ID: 92304
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: Oc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)O
• InChI: InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
• InChIKey: PLIKAWJENQZMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminophenol
• IUPAC Traditional name: aminophenol
• Synonyms: p-Aminophenol; 1-Amino-4-hydroxybenzene; 4-Amino-1-hydroxybenzene; 4-Hydroxy-1-aminobenzene; 4-Hydroxybenzenamine; 4-Hydroxyphenylamine; Activol; Azol; Benzofur P; Certinal; Citol; Fouramine P; Fourrine 84; NSC 1545; Paranol; Rodinal; Unal; Ursol P; p-Hydroxyaniline; p-Hydroxyphenylamine; p-AMINOPHENOL; 4-Aminophenol; 4-Hydroxyaniline; 4-Aminophenol; 对羟基苯胺; 4-氨基苯酚

Database IDs

• CAS Number: 123-30-8
• EC Number: 204-616-2
• MDL Number: MFCD00007869
• Beilstein Number: 385836
• Merck Index: 14462
• PubChem SID: 24891177; 24881780; 162079002; 24861974
• PubChem CID: 403
• CHEBI ID: 17602
• CHEMBL: 1142
• Chemspider ID: 392
• KEGG ID: C02372
• MeSH Name: Aminophenols
• Unique Ingredient Identifier: R7P8FRP05V
• Wikipedia Title: 4-Aminophenol

CALCULATED PROPERTIES

• Acid pKa: 10.399948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.57626426
• LogD (pH = 7.4): 0.8355824
• Log P: 0.84075457
• Molar Refractivity: 32.7393 cm^3
• Polarizability: 12.069466 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.5 g/100 ml (25 °C) in water; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 163-165°C (dec.); 185-189 °C; 185-189 °C(lit.); 186-188 °C; 186-189 °C; 186-189°C; 186-190°C; 188–190 °C
• Boiling Point: 284 °C; 284°C; 284°C dec.
• Flash Point: 195 °C; 195°C(383°F); 383 °F
• Density: 1.13 g/cm^3; 1.29

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• RTECS: SJ5075000
• European Hazard Symbols: Carc2; Muta2; Nature polluting (N); Repr3; Toxic (T); X; Harmful (Xn)
• UN Number: 2512; UN2512
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/22-50/53-68; 20/22-68-50/53; R:20/22-40-50/53; R20/21, R22, R40; R52, Rlink#R54, R68
• Safety Statements: 28.2-36/37-60-61; 28-36/37-60-61; S:28-60-61-36/37; S28, S36, S37; S60, S61
• TSCA Listed: 是
• EU Index: 616-003-00-0
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H302 + H332-H341-H410; H302-H332-H341-H410; H341-H400-H410-H302-H332
• GHS Precautionary statements: P273-P281-P501; P280H-P273-P302+P352-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2512 6.1/PG 3

Product Information

• Purity: ≥97.0% (HPLC); ≥98%; ≥98.0% (HPLC); ≥99% (HPLC); 95%; 98%
• Grade: certified reference material; PESTANAL®, analytical standard; purum; technical; technical grade
• Packaging: pkg of 1 g
• Ignition Residue: ≤1%
• Pharmacopeia Traceability: traceable to USP 1021204
• Linear Formula: H2NC6H4OH

DETAILS

MP Biomedicals - 05204138

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 245992

Packaging
250 g in glass bottle

Sigma Aldrich - PHR1148

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

Sigma Aldrich - 35837

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 35837.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - A71328

Packaging
1 kg in glass bottle
5, 100, 500 g in glass bottle

Toronto Research Chemicals - A618920

Nephrotoxic metabolite of Acetaminophen (A161220) and Phenacetin (P294580).

REFERENCES

• Watanabe, et al.: Drug Metab. Dispos., 38, 1532 (2010)