1-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 69462
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(CC)c1ccc(cc1)O
• Canonical SMILES: CCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
• InChIKey: RARSHUDCJQSEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: POP; mepal
• Synonyms: 1-(4-hydroxyphenyl)propan-1-one; 4′-Hydroxypropiophenone; 4'-Hydroxypropiophenone; Paroxypropione; 4'-Hydroxypropiophenone; 1-(4-Hydroxyphenyl)propan-1-one; 4`-羟基苯丙酮; 4'-羟基苯丙酮

Database IDs

• CAS Number: 70-70-2
• EC Number: 200-743-2
• MDL Number: MFCD00002361
• Beilstein Number: 907511
• Merck Index: 147044
• PubChem SID: 162035188; 24895701
• PubChem CID: 6271

CALCULATED PROPERTIES

• Acid pKa: 7.778297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9255968
• LogD (pH = 7.4): 1.7772342
• Log P: 1.9278638
• Molar Refractivity: 43.0686 cm^3
• Polarizability: 16.50473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Apperance: Powder
• Melting Point: 147.5-148.5 °C(lit.); 148-150 °C; 148-151°C
• Flash Point: 180°C(356°F)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UH1925000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: HOC6H4COC2H5

DETAILS

Sigma Aldrich - H55405

Packaging
100, 500 g in poly bottle