1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one

C10H10Cl2O — CID 130926000

IUPAC1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1c(Cl)cccc1CCl
InChIInChI=1S/C10H10Cl2O/c1-2-9(13)10-7(6-11)4-3-5-8(10)12/h3-5H,2,6H2,1H3
InChIKeyUQGXFOMDMSEYTO-UHFFFAOYSA-N
MW217.09 g/mol
LogP3.67
Rot. Bonds3

About 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one

1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one (PubChem CID 130926000) has the molecular formula C10H10Cl2O and a molecular weight of 217.09 g/mol. Its IUPAC name is 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
PubChem CID130926000
Molecular FormulaC10H10Cl2O
Molecular Weight217.09 g/mol
Exact Mass216.01
IUPAC Name1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1c(Cl)cccc1CCl
InChIInChI=1S/C10H10Cl2O/c1-2-9(13)10-7(6-11)4-3-5-8(10)12/h3-5H,2,6H2,1H3
InChIKeyUQGXFOMDMSEYTO-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
1-[2-chloro-6-(iodomethyl)phenyl]ethanone
CID 89224717
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
2-chloro-6-ethyl-N-methylbenzamide
CID 142221767
1-chloro-3-ethyl-2-prop-1-en-2-ylbenzene
CID 143310954
1-(2-ethyl-6-fluorophenyl)propan-1-one
CID 118835757
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
1-(2-chloro-6-hydroxyphenyl)butan-1-one
CID 130034391
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
CID 131076975
1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one
CID 174689259

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one (CID 130926000) is 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one is CCC(=O)c1c(Cl)cccc1CCl.
What is the InChIKey of 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one?
The InChIKey is UQGXFOMDMSEYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O/c1-2-9(13)10-7(6-11)4-3-5-8(10)12/h3-5H,2,6H2,1H3.
What are the key properties of 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one?
1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one has a molecular weight of 217.09 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one is sourced from PubChem (CID 130926000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).