1-[4-(3-chloropropoxy)-2-hydroxyphenyl]ethan-1-one

• ChemBase ID: 40630
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(c(cc(cc1)OCCCCl)O)C(=O)C
• Canonical SMILES: ClCCCOc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C11H13ClO3/c1-8(13)10-4-3-9(7-11(10)14)15-6-2-5-12/h3-4,7,14H,2,5-6H2,1H3
• InChIKey: KPADWTIRNNDRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]ethanone
• Synonyms: 1-[4-(3-Chloropropoxy)-2-hydroxyphenyl]-1-ethanone

Database IDs

• CAS Number: 172739-45-6
• MDL Number: MFCD04126369
• PubChem SID: 162045393
• PubChem CID: 1714661

CALCULATED PROPERTIES

• Acid pKa: 10.049292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4440942
• LogD (pH = 7.4): 2.443141
• Log P: 2.4441063
• Molar Refractivity: 59.1136 cm^3
• Polarizability: 22.726599 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 74 °C; 73-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%