1-(4-hydroxy-3-methylphenyl)ethan-1-one

• ChemBase ID: 16382
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(c1cc(c(cc1)O)C)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
• InChIKey: LXBHHIZIQVZGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3-methylphenyl)ethanone
• Synonyms: 4′-Hydroxy-3′-methylacetophenone; 1-(4-hydroxy-3-methylphenyl)ethan-1-one; 4'-Hydroxy-3'-methylacetophenone; 4'-Hydroxy-3'-methylacetophenone; 4′-羟基-3′-甲基苯乙酮; 4'-羟基-3-甲基苯乙酮

Database IDs

• CAS Number: 876-02-8
• EC Number: 212-880-5
• MDL Number: MFCD00002231
• Beilstein Number: 2041839
• PubChem SID: 160979689; 24895597
• PubChem CID: 70135

CALCULATED PROPERTIES

• Acid pKa: 8.152677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7397902
• LogD (pH = 7.4): 1.6705488
• Log P: 1.7407494
• Molar Refractivity: 43.4829 cm^3
• Polarizability: 16.42882 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C; 107-109 °C(lit.); 107-109°C; 107-109°C; 108 - 109°C
• Boiling Point: 175°C/1mm; 175°C/1mm
• Hydrophobicity(logP): 1.904

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: HOC6H3(CH3)COCH3

DETAILS

Sigma Aldrich - H38004

Packaging
25 g in poly bottle
5 g in glass bottle