1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one

C11H13ClO2 — CID 130955433

IUPAC1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cc(C)ccc1CO
InChIInChI=1S/C11H13ClO2/c1-7-3-4-9(6-13)10(5-7)11(12)8(2)14/h3-5,11,13H,6H2,1-2H3
InChIKeyMDSQRJGQDXOUIG-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.36
Rot. Bonds3

About 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one

1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one (PubChem CID 130955433) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
PubChem CID130955433
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cc(C)ccc1CO
InChIInChI=1S/C11H13ClO2/c1-7-3-4-9(6-13)10(5-7)11(12)8(2)14/h3-5,11,13H,6H2,1-2H3
InChIKeyMDSQRJGQDXOUIG-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.36
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

1-chloro-1-(2-hydroxy-5-methylphenyl)propan-2-one
CID 130777645
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
(E)-3-[2-(1-chloro-2-oxopropyl)-4-methylphenyl]prop-2-enoic acid
CID 134616975
2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
CID 130780171
(4-fluoro-2-propan-2-ylphenyl)methanol;(4-methyl-2-propan-2-ylphenyl)methanol
CID 167533116
1-bromo-1-[2-(bromomethyl)-5-methylphenyl]propan-2-one
CID 131215304
2-(hydroxymethyl)-5-methylbenzamide
CID 166888103
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
CID 130864232
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-chloro-2-(2,5-dimethylphenyl)acetyl chloride
CID 150440716

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one (CID 130955433) is 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one is CC(=O)C(Cl)c1cc(C)ccc1CO.
What is the InChIKey of 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one?
The InChIKey is MDSQRJGQDXOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-3-4-9(6-13)10(5-7)11(12)8(2)14/h3-5,11,13H,6H2,1-2H3.
What are the key properties of 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one?
1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-(hydroxymethyl)-5-methylphenyl]propan-2-one is sourced from PubChem (CID 130955433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).