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

• ChemBase ID: 284853
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(cc(c(cc1)O)CCCl)C(=O)C
• Canonical SMILES: ClCCc1cc(ccc1O)C(=O)C
• InChI: InChI=1S/C10H11ClO2/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,13H,4-5H2,1H3
• InChIKey: HNOCBJJXTMURPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731159
• PubChem SID: 180670384
• PubChem CID: 56828050

CALCULATED PROPERTIES

• Acid pKa: 8.00909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.101897
• LogD (pH = 7.4): 2.0083995
• Log P: 2.1032312
• Molar Refractivity: 53.0636 cm^3
• Polarizability: 20.10681 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%