1-(2-hydroxy-5-methylphenyl)ethan-1-one

• ChemBase ID: 75347
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1c(ccc(c1)C)O)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
• InChIKey: YNPDFBFVMJNGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-acetyl-4-methylphenol
• Synonyms: 2'-Hydroxy-5'-methylacetophenone; 2′-Hydroxy-5′-methylacetophenone; 2-HYDROXY-5-METHYLACETOPHENONE; 1-(2-Hydroxy-5-methylphenyl)ethanone; 2'-Hydroxy-5'-methylacetophenone; 2′-羟基-5′-甲基苯乙酮; 2'-羟基-5'-甲基苯乙酮

Database IDs

• CAS Number: 1450-72-2
• EC Number: 215-915-2
• MDL Number: MFCD00002380
• Beilstein Number: 1364840
• PubChem SID: 162040265; 24895592
• PubChem CID: 15068

CALCULATED PROPERTIES

• Acid pKa: 9.497182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.390706
• LogD (pH = 7.4): 2.3873148
• Log P: 2.3907495
• Molar Refractivity: 43.4829 cm^3
• Polarizability: 16.429838 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °C(lit.); 45-48°C; 45-48°C
• Boiling Point: 112-114°C/12mm; 112-114°C/12mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.079

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 98%
• Linear Formula: HOC6H3(CH3)COCH3

DETAILS

MP Biomedicals - 05202619

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H37601

Packaging
10, 50 g in glass bottle