1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone

C9H7Cl3O2 — CID 23350188

IUPAC1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(CCl)c(Cl)c1O
InChIInChI=1S/C9H7Cl3O2/c1-4(13)5-2-7(11)6(3-10)8(12)9(5)14/h2,14H,3H2,1H3
InChIKeyVRSOXVUNNXPXCU-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.64
Rot. Bonds2

About 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone

1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone (PubChem CID 23350188) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone
PubChem CID23350188
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Name1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)c(CCl)c(Cl)c1O
InChIInChI=1S/C9H7Cl3O2/c1-4(13)5-2-7(11)6(3-10)8(12)9(5)14/h2,14H,3H2,1H3
InChIKeyVRSOXVUNNXPXCU-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone (CID 23350188) is 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)c(CCl)c(Cl)c1O.
What is the InChIKey of 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone?
The InChIKey is VRSOXVUNNXPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c1-4(13)5-2-7(11)6(3-10)8(12)9(5)14/h2,14H,3H2,1H3.
What are the key properties of 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone?
1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone has a molecular weight of 253.51 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(chloromethyl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 23350188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).