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

• ChemBase ID: 30023
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)(c1ccc(cc1)O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H7ClO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
• InChIKey: PPPIAEPDQPCIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-hydroxyphenyl)ethanone
• Synonyms: 2-Chloro-1-(4-hydroxy-phenyl)-ethanone; 4'-Hydroxy-2-chloroacetophenone; 2-chloro-1-(4-hydroxyphenyl)ethanone

Database IDs

• CAS Number: 6305-04-0
• MDL Number: MFCD00229893
• PubChem SID: 160993330
• PubChem CID: 80557

CALCULATED PROPERTIES

• Acid pKa: 7.728354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7621295
• LogD (pH = 7.4): 1.5988579
• Log P: 1.7646718
• Molar Refractivity: 43.1949 cm^3
• Polarizability: 16.51977 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.568

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%