1-(4-hydroxy-2-methylphenyl)ethan-1-one

• ChemBase ID: 78456
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1c(cc(cc1)O)C)C
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)C
• InChI: InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3
• InChIKey: IAMNVCJECQWBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 3-methyl-4-acetylphenol
• Synonyms: 4′-Hydroxy-2′-methylacetophenone; 4'-Hydroxy-2'-methylacetophenone; 4′-羟基-2′-甲基苯乙酮

Database IDs

• CAS Number: 875-59-2
• EC Number: 212-874-2
• MDL Number: MFCD00002303
• PubChem SID: 24895594; 162043223
• PubChem CID: 70133

CALCULATED PROPERTIES

• Acid pKa: 7.906481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7390604
• LogD (pH = 7.4): 1.6238433
• Log P: 1.7407494
• Molar Refractivity: 43.4829 cm^3
• Polarizability: 16.428799 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)
• Boiling Point: 313 °C(lit.)
• Density: 1.059 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - H37806

Packaging
25 g in poly bottle
5 g in glass bottle