1-(4-chloro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 92286
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O=C(c1c(cc(cc1)Cl)O)C
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C8H7ClO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
• InChIKey: QCVSDCHNBNFJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-hydroxyphenyl)ethanone
• Synonyms: 4'-Chloro-2'-hydroxyacetophenone; 1-(4-Chloro-2-hydroxyphenyl)ethanone; 1-(4-Chloro-2-hydroxyphenyl)ethan-1-one; 4'-Chloro-2'-hydroxyacetophenone; 4'-氯-2'-羟基苯乙酮

Database IDs

• CAS Number: 6921-66-0
• MDL Number: MFCD00238557
• PubChem SID: 162078984
• PubChem CID: 1051513

CALCULATED PROPERTIES

• Acid pKa: 8.400076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4808307
• LogD (pH = 7.4): 2.4403234
• Log P: 2.4813726
• Molar Refractivity: 43.2465 cm^3
• Polarizability: 16.572357 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%