1-(5-chloro-2-hydroxy-4-methylphenyl)ethan-1-one

• ChemBase ID: 75268
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1c(cc(c(c1)Cl)C)O)C
• Canonical SMILES: CC(=O)c1cc(Cl)c(cc1O)C
• InChI: InChI=1S/C9H9ClO2/c1-5-3-9(12)7(6(2)11)4-8(5)10/h3-4,12H,1-2H3
• InChIKey: HDUSGGZSLVCDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-hydroxy-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone
• Synonyms: 5'-Chloro-2'-hydroxy-4'-methylacetophenone; 5′-Chloro-2′-hydroxy-4′-methylacetophenone; 5′-氯-2′-羟基-4′-甲基苯乙酮

Database IDs

• CAS Number: 28480-70-8
• MDL Number: MFCD00191920
• PubChem SID: 162040186; 24866031
• PubChem CID: 598229

CALCULATED PROPERTIES

• Acid pKa: 9.703393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9947672
• LogD (pH = 7.4): 2.9926558
• Log P: 2.9947941
• Molar Refractivity: 48.2877 cm^3
• Polarizability: 18.31823 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C(lit.); 70-73°C

Safety Information

• Storage Warning: Irritant
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ClC6H2(OH)(CH3)COCH3

DETAILS

Sigma Aldrich - 415758

Packaging
5 g in glass bottle