3,4-Dichlorophenylacetone

CAT: 0127-OR1062442-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1062442-01Size:250 mg

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CAS Number

6097-32-1

MDL Number

MFCD00210406

Purity

98%

Smiles

CC(=O)CC1=CC(Cl)=C(Cl)C=C1

Chemical Information

3',4'-Dichloropropiophenone

CAS Number	6097-32-1
PubChem CID	81060
IUPAC Name	1-(3,4-dichlorophenyl)propan-2-one
Molecular Formula	C9H8Cl2O
Molecular Weight	203.06
XLogP	3.2
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	170

SMILES

CC(=O)CC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C9H8Cl2O/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3

InChIKey

AJUAASWQUWIMHM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6097-32-1

CID: 81060

Formula: C9H8Cl2O

MW: 203.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	203.06
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	201.9952203
Monoisotopic Mass	201.9952203
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	170
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
OR1078737-01	2,4-Dichlorophenylacetone
OR1547-01	Ethyl 3,4-dichlorophenylacetate
OR0617-01	Methyl 3,4-dichlorophenylacetate
OR59453-01	Methyl 2,4-dichlorophenylacetate
OR2296	Ethyl 2,4-dichlorophenylacetate
OR951268-01	Methyl 2,3-dichlorophenylacetate
PC49624	3,3,4,4,4-Pentafluorobutylamine
PC99558	3,3,4,4-Tetrafluorocyclobutene
PC3384-01	3,3,4,4-Tetrafluorotetrahydrofuran
PC450389	4-Bromo-3,3,4,4-tetrafluorobutyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate