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

C10H9BrCl2O — CID 131076975

IUPAC1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(Cl)cccc1CCl
InChIInChI=1S/C10H9BrCl2O/c1-6(14)10(11)9-7(5-12)3-2-4-8(9)13/h2-4,10H,5H2,1H3
InChIKeySSHQMOZQIOIQTN-UHFFFAOYSA-N
MW295.99 g/mol
LogP4.10
Rot. Bonds3

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

1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one (PubChem CID 131076975) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
PubChem CID131076975
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(Cl)cccc1CCl
InChIInChI=1S/C10H9BrCl2O/c1-6(14)10(11)9-7(5-12)3-2-4-8(9)13/h2-4,10H,5H2,1H3
InChIKeySSHQMOZQIOIQTN-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.99
LogP ≤ 54.10
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

1-bromo-1-[3-(chloromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 131388251
3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
CID 130884172
3-bromo-4-(2-chlorophenyl)butan-2-one
CID 62395500
3-bromo-4-(2-bromo-3-chlorophenyl)butan-2-one
CID 103481506
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
1-bromo-1-[2-(chloromethyl)-3-hydroxyphenyl]propan-2-one
CID 130983745
2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
CID 131259851
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
CID 130926000
1-bromo-1-[2-(chloromethyl)-3-fluorophenyl]propan-2-one
CID 130781651
1-(2-bromo-3-chlorophenyl)propan-2-one
CID 83724712

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one (CID 131076975) is 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one is CC(=O)C(Br)c1c(Cl)cccc1CCl.
What is the InChIKey of 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one?
The InChIKey is SSHQMOZQIOIQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c1-6(14)10(11)9-7(5-12)3-2-4-8(9)13/h2-4,10H,5H2,1H3.
What are the key properties of 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one?
1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one has a molecular weight of 295.99 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one is sourced from PubChem (CID 131076975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).