(2E)-3-(2-chlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 44219
• Molecular Formular: C15H11ClO2
• Molecular Mass: 258.69964
• Monoisotopic Mass: 258.04475727
• SMILES: C(=C\c1c(Cl)cccc1)/C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C15H11ClO2/c16-14-4-2-1-3-11(14)7-10-15(18)12-5-8-13(17)9-6-12/h1-10,17H/b10-7+
• InChIKey: GTSKIPKSVPFFLB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one; 3-(2-chlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one; 3-(2-chlorophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3-(2-Chlorophenyl)-1-(4-hydroxyphenyl)-2-propen-1-one; 2-Chloro-4'-hydroxychalcone

Database IDs

• CAS Number: 5424-02-2
• MDL Number: MFCD03788397
• PubChem SID: 162048982
• PubChem CID: 5354553

CALCULATED PROPERTIES

• Acid pKa: 7.8730288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1889806
• LogD (pH = 7.4): 4.065791
• Log P: 4.1908045
• Molar Refractivity: 73.6627 cm^3
• Polarizability: 27.798273 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%