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

• ChemBase ID: 79518
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1ccc(cc1O)C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3
• InChIKey: LYKDOWJROLHYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6921-64-8
• EC Number: 230-040-6
• MDL Number: MFCD00100559
• PubChem SID: 24877835; 162044281
• PubChem CID: 81338

CALCULATED PROPERTIES

• Acid pKa: 10.246087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3907416
• LogD (pH = 7.4): 2.3901353
• Log P: 2.3907495
• Molar Refractivity: 43.4829 cm^3
• Polarizability: 16.4304 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.565(lit.)
• Hydrophobicity(logP): 2.414

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 531669

Packaging
10 g in glass bottle