1-(4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 75195
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=C(c1ccc(cc1)O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
• InChIKey: TXFPEBPIARQUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 4-hydroxyacetophenone
• Synonyms: 1-(4-hydroxyphenyl)ethanone; 4-hydroxy acetophenone; 4'-hydroxy acetophenone; (4-hydroxyphenyl)ethan-1-one; p-hydroxyacetophenone; Piceol; 4′-Hydroxyacetophenone; 4'-Hydroxyacetophenone; p-HYDROXYACETOPHENONE; p-Hydroxyacetophenone; 4'-Hydroxyacetophenone; 1-(4-Hydroxyphenyl)ethanone; 4-Acetophenol; 4-Acetylphenol; 4-Hydroxyphenyl Methyl Ketone; Methyl 4-Hydroxyphenyl Ketone; Piceol; p-Acetophenol; p-Acetylphenol; p-Hydoxyacetophenone; NSC 3698; 对羟基苯乙酮; 4'-羟基苯乙酮

Database IDs

• CAS Number: 99-93-4
• EC Number: 202-802-8
• MDL Number: MFCD00002359
• Beilstein Number: 774355
• PubChem SID: 24878559; 162040113; 24856821
• PubChem CID: 7469
• Chemspider ID: 7189
• Wikipedia Title: Piceol

CALCULATED PROPERTIES

• Acid pKa: 7.7876215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.225109
• LogD (pH = 7.4): 1.0794015
• Log P: 1.2273281
• Molar Refractivity: 38.4417 cm^3
• Polarizability: 14.664003 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; methanol: soluble0.1 g/mL, clear
• Apperance: Cryst.; White Solid
• Melting Point: 101-103°C; 104-109 °C; 106-108°C; 108-110°C; 109-111 °C(lit.)
• Boiling Point: 147-148 °C/3 mmHg(lit.); 286°C
• Flash Point: 166°C(330°F)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: AM8750000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 22-24/25; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: purum
• Linear Formula: HOC6H4COCH3
• Empirical Formula (Hill Notation): C8H8O2

DETAILS

MP Biomedicals - 05206579

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278564

Packaging
100, 500 g in poly bottle
5 g in glass bottle