1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

• ChemBase ID: 84566
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(c1ccc(c(c1O)C)O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1O)C)O
• InChI: InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
• InChIKey: KMTLZBUHQPQFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxy-3-methylphenyl)ethanone
• Synonyms: 2',4'-Dihydroxy-3'-methylacetophenone; 1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one; 2′,4′-Dihydroxy-3′-methylacetophenone; 2',4'-二羟基-3'-甲基苯乙酮

Database IDs

• CAS Number: 10139-84-1
• MDL Number: MFCD00010817
• PubChem SID: 162071682; 24857845
• PubChem CID: 592139

CALCULATED PROPERTIES

• Acid pKa: 8.3037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0865066
• LogD (pH = 7.4): 2.036369
• Log P: 2.0871842
• Molar Refractivity: 45.4638 cm^3
• Polarizability: 17.0541 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156°C; 153-156 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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: 90%; 98%
• Grade: technical grade
• Linear Formula: CH3C6H2(OH)2COCH3

DETAILS

Sigma Aldrich - 296244

Packaging
5, 25 g in glass bottle