1-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 69783
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(=O)(C)c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
• InChIKey: LUJMEECXHPYQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: M-hydroxyacetophenone
• Synonyms: 1-(3-Hydroxyphenyl)ethan-1-one; 3-Acetylphenol; 3′-Hydroxyacetophenone; m-HYDROXYACETOPHENONE; 1-(3-hydroxyphenyl)ethanone; 3'-Hydroxyacetophenone; 3'-Hydroxyacetophenone; 3′-羟基苯乙酮; 3'-羟基苯乙酮

Database IDs

• CAS Number: 121-71-1
• EC Number: 204-494-0
• MDL Number: MFCD00002298
• Beilstein Number: 2040676
• PubChem SID: 162035508; 24878551; 24859714; 24895488
• PubChem CID: 8487

CALCULATED PROPERTIES

• Acid pKa: 8.919426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2271638
• LogD (pH = 7.4): 1.2144735
• Log P: 1.2273281
• Molar Refractivity: 38.4417 cm^3
• Polarizability: 14.664623 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C; 90-95 °C(lit.); 93-97°C; 95°C; 95-95°C
• Boiling Point: 296 °C(lit.); 296°C; 296°C
• Density: 1.1; 1.1 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38; R:36/37/38
• Safety Statements: 22-24/25; 26-37-60; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC); ≥99%; 95+%; 97%; 98%
• Grade: technical
• Linear Formula: HOC6H4COCH3

DETAILS

Sigma Aldrich - H18801

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 328103

Packaging
5, 25 g in glass bottle