1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-4-fluoro-1-phenylbutan-1-one

2.1.2 InChI

InChI=1S/C10H10ClFO/c11-10(12)7-6-9(13)8-4-2-1-3-5-8/h1-5,10H,6-7H2

2.1.3 InChI Key

PVQHAQFTTPCCCQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)CCC(F)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 41167-07-1

2. 4-chloro-4-fluoro-1-phenylbutan-1-one

3. Schembl6765742

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀ClFO
Molecular Weight	200.64 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	200.0404208 g/mol
Monoisotopic Mass	200.0404208 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	166
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 41167-07-1