1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one

C10H9BrCl2O — CID 130895809

IUPAC1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(Br)c(CCl)c1
InChIInChI=1S/C10H9BrCl2O/c1-6(13)10(14)7-2-3-9(11)8(4-7)5-12/h2-4,6H,5H2,1H3
InChIKeyLPZUARNXAGDGMR-UHFFFAOYSA-N
MW295.99 g/mol
LogP4.00
Rot. Bonds3

About 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one

1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one (PubChem CID 130895809) has the molecular formula C10H9BrCl2O and a molecular weight of 295.99 g/mol. Its IUPAC name is 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
PubChem CID130895809
Molecular FormulaC10H9BrCl2O
Molecular Weight295.99 g/mol
Exact Mass293.92
IUPAC Name1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1ccc(Br)c(CCl)c1
InChIInChI=1S/C10H9BrCl2O/c1-6(13)10(14)7-2-3-9(11)8(4-7)5-12/h2-4,6H,5H2,1H3
InChIKeyLPZUARNXAGDGMR-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
CID 130838496
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130882854
1-bromo-1-[4-bromo-3-(chloromethyl)phenyl]propan-2-one
CID 131118771
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
2-chloro-1-[2-(chloromethyl)-4-fluorophenyl]propan-1-one
CID 131075632

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one (CID 130895809) is 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1ccc(Br)c(CCl)c1.
What is the InChIKey of 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one?
The InChIKey is LPZUARNXAGDGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2O/c1-6(13)10(14)7-2-3-9(11)8(4-7)5-12/h2-4,6H,5H2,1H3.
What are the key properties of 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one?
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one has a molecular weight of 295.99 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 130895809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).