1-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase ID: 41772
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: c1(cc(c(cc1)O)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C8H7ClO2/c1-5(10)6-2-3-8(11)7(9)4-6/h2-4,11H,1H3
• InChIKey: GMTSPBYBJKGPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-chloro-4-hydroxyphenyl)ethanone
• Synonyms: 1-(3-Chloro-4-hydroxyphenyl)ethan-1-one; 3'-Chloro-4'-hydroxyacetophenone; 1-(3-Chloro-4-hydroxyphenyl)-1-ethanone; 1-(3-Chloro-4-hydroxyphenyl)ethanone; 3′-Chloro-4′-hydroxyacetophenone; 1-(3-Chloro-4-hydroxyphenyl)-1-ethanone; 1-(3-氯-4-羟基苯基)乙酮; 3′-氯-4′-羟基苯乙酮

Database IDs

• CAS Number: 2892-29-7
• MDL Number: MFCD00663621
• PubChem SID: 162046535
• PubChem CID: 1051514

CALCULATED PROPERTIES

• Acid pKa: 6.279359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7651594
• LogD (pH = 7.4): 0.72147846
• Log P: 1.8313727
• Molar Refractivity: 43.2465 cm^3
• Polarizability: 16.584654 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: Yellow Powder
• Melting Point: 86 - 89 °C; 86-89°C; 92-105 °C

Safety Information

• Storage Warning: Harmful/Lachrymatory; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: > 95%; >95%; 95%
• Empirical Formula (Hill Notation): C8H7ClO2

DETAILS

Sigma Aldrich - 681032

Packaging
5 g in glass bottle