2-hydroxy-1-phenylethan-1-one

• ChemBase ID: 101847
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(=O)(c1ccccc1)CO
• Canonical SMILES: OCC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
• InChIKey: ZWVHTXAYIKBMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-phenylethan-1-one
• IUPAC Traditional name: hydroxyacetophenone
• Synonyms: 2-hydroxy-1-phenylethan-1-one; 2-Hydroxyacetophenone; Phenacyl alcohol; 2-hydroxy-1-phenylethanone; 2-Hydroxyacetophenone; 2-羟基苯乙酮

Database IDs

• CAS Number: 582-24-1
• EC Number: 209-480-8
• MDL Number: MFCD00041829
• PubChem SID: 162088243; 24868161
• PubChem CID: 68490

CALCULATED PROPERTIES

• Acid pKa: 13.791086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7136453
• LogD (pH = 7.4): 0.7136451
• Log P: 0.7136453
• Molar Refractivity: 38.163 cm^3
• Polarizability: 14.678442 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder, Packaged under argon
• Melting Point: 86 - 89°C; 86-88°C; 86-89 °C(lit.)
• Hydrophobicity(logP): 0.741

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: 95%; 97%; 97+%; 98%
• Linear Formula: C6H5COCH2OH

DETAILS

Sigma Aldrich - 445134

Packaging
5, 25 g in glass bottle