1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-1-(3-chloro-4-fluorophenyl)butan-1-one

2.1.2 InChI

InChI=1S/C10H9Cl2FO/c11-5-1-2-10(14)7-3-4-9(13)8(12)6-7/h3-4,6H,1-2,5H2

2.1.3 InChI Key

ZHCAEWTVZLQOTJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(=O)CCCCl)Cl)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 898761-12-1

2. 4-chloro-1-(3-chloro-4-fluorophenyl)butan-1-one

3. Mfcd07700057

4. Dtxsid40645156

5. Zinc43212721

6. Akos016022604

2.3 Create Date

2008-02-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉Cl₂FO
Molecular Weight	235.08 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	234.0014485 g/mol
Monoisotopic Mass	234.0014485 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 898761-12-1