2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one

C10H10Cl2O2 — CID 119001460

IUPAC2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1ccc(Cl)cc1CO
InChIInChI=1S/C10H10Cl2O2/c1-6(11)10(14)9-3-2-8(12)4-7(9)5-13/h2-4,6,13H,5H2,1H3
InChIKeyXVSRAELLJPOABV-UHFFFAOYSA-N
MW233.09 g/mol
LogP2.64
Rot. Bonds3

About 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one

2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one (PubChem CID 119001460) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one
PubChem CID119001460
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Name2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one
SMILESCC(Cl)C(=O)c1ccc(Cl)cc1CO
InChIInChI=1S/C10H10Cl2O2/c1-6(11)10(14)9-3-2-8(12)4-7(9)5-13/h2-4,6,13H,5H2,1H3
InChIKeyXVSRAELLJPOABV-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
2-[4-chloro-2-(hydroxymethyl)phenyl]acetic acid
CID 69113345
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
2-chloro-1-[2-(chloromethyl)-4-fluorophenyl]propan-1-one
CID 131075632
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43141884
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
[5-chloro-2-[methyl(propan-2-yl)amino]phenyl]methanol
CID 114845155
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
CID 170838047
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one (CID 119001460) is 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one is CC(Cl)C(=O)c1ccc(Cl)cc1CO.
What is the InChIKey of 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one?
The InChIKey is XVSRAELLJPOABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2/c1-6(11)10(14)9-3-2-8(12)4-7(9)5-13/h2-4,6,13H,5H2,1H3.
What are the key properties of 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one?
2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one has a molecular weight of 233.09 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 119001460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).