1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one

C11H12Cl2O — CID 131294965

IUPAC1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
SMILESCc1cccc(CCl)c1CC(=O)CCl
InChIInChI=1S/C11H12Cl2O/c1-8-3-2-4-9(6-12)11(8)5-10(14)7-13/h2-4H,5-7H2,1H3
InChIKeyYTILTHDFGJCBKG-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.08
Rot. Bonds4

About 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one

1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one (PubChem CID 131294965) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
PubChem CID131294965
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
SMILESCc1cccc(CCl)c1CC(=O)CCl
InChIInChI=1S/C11H12Cl2O/c1-8-3-2-4-9(6-12)11(8)5-10(14)7-13/h2-4H,5-7H2,1H3
InChIKeyYTILTHDFGJCBKG-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.08
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-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
CID 134633955
1-chloro-3-(2-ethyl-3-hydroxyphenyl)propan-2-one
CID 170836612
1-(chloromethyl)-2-methylbenzene
CID 11093
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
1-(2,3,6-trimethylphenyl)butan-2-one
CID 583459
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
CID 88723030
CID 88723030

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one (CID 131294965) is 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one is Cc1cccc(CCl)c1CC(=O)CCl.
What is the InChIKey of 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one?
The InChIKey is YTILTHDFGJCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-8-3-2-4-9(6-12)11(8)5-10(14)7-13/h2-4H,5-7H2,1H3.
What are the key properties of 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one?
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one has a molecular weight of 231.12 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one is sourced from PubChem (CID 131294965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).