3,4'-Dichloropropionphenone

CAT: 0127-OR11060Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR11060Size:1 g

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CAS Number

3946-29-0

MDL Number

MFCD00000992

Purity

98%

Smiles

ClCCC(=O)c1ccc(Cl)cc1

Chemical Information

3,4'-Dichloropropiophenone

CAS Number	3946-29-0
PubChem CID	77550
IUPAC Name	3-chloro-1-(4-chlorophenyl)propan-1-one
Molecular Formula	C9H8Cl2O
Molecular Weight	203.06
XLogP	2.8
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	151

SMILES

C1=CC(=CC=C1C(=O)CCCl)Cl

InChI

InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2

InChIKey

AYFJBHFMQODYBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3946-29-0

CID: 77550

Formula: C9H8Cl2O

MW: 203.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	203.06
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	201.9952203
Monoisotopic Mass	201.9952203
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	151
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
Compound Is Canonicalized	Yes

Catalog	Name
OR3173	3',4'-Dichloropropiophenone
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