3160-40-5 | 4-Chlorobenzylideneacetone

Packsize	Purity	Availability	Price	Discounted Price
1g	98%	in stock	$7.00	$5.00
25g	98%	in stock	$128.00	$89.00
100g	98%	in stock	$399.00	$279.00

Description

• Catalog Number: AB67233
• Chemical Name: 4-Chlorobenzylideneacetone
• CAS Number: 3160-40-5
• Molecular Formula: C10H9ClO
• Molecular Weight: 180.6309
• MDL Number: MFCD00018790
• SMILES: CC(=O)/C=C/c1ccc(cc1)Cl

Computed Properties

• Complexity: 178
• Covalently-Bonded Unit Count: 1
• Defined Bond Stereocenter Count: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• XLogP3: 2.7

Literature

• Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones.

  Bioorganic & medicinal chemistry letters 20020902