2-(2-chloro-5-methylphenoxy)butanoyl chloride

C11H12Cl2O2 — CID 46779580

IUPAC2-(2-chloro-5-methylphenoxy)butanoyl chloride
SMILESCCC(Oc1cc(C)ccc1Cl)C(=O)Cl
InChIInChI=1S/C11H12Cl2O2/c1-3-9(11(13)14)15-10-6-7(2)4-5-8(10)12/h4-6,9H,3H2,1-2H3
InChIKeyXMIAGQYHQFVNQC-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.57
Rot. Bonds4

About 2-(2-chloro-5-methylphenoxy)butanoyl chloride

2-(2-chloro-5-methylphenoxy)butanoyl chloride (PubChem CID 46779580) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)butanoyl chloride.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)butanoyl chloride
PubChem CID46779580
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name2-(2-chloro-5-methylphenoxy)butanoyl chloride
SMILESCCC(Oc1cc(C)ccc1Cl)C(=O)Cl
InChIInChI=1S/C11H12Cl2O2/c1-3-9(11(13)14)15-10-6-7(2)4-5-8(10)12/h4-6,9H,3H2,1-2H3
InChIKeyXMIAGQYHQFVNQC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
2-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butanoyl chloride
CID 19391870
2-(2-chloro-5-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112519863
(2R)-2-(2-methylphenoxy)butanoyl chloride
CID 51980370
2-(2,5-dichlorophenoxy)butanamide
CID 62901251
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
2-(2-chloro-5-methylphenoxy)-1-(4-ethylphenyl)propan-1-one
CID 60623563
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)butanoyl chloride?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)butanoyl chloride (CID 46779580) is 2-(2-chloro-5-methylphenoxy)butanoyl chloride.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)butanoyl chloride?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)butanoyl chloride is CCC(Oc1cc(C)ccc1Cl)C(=O)Cl.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)butanoyl chloride?
The InChIKey is XMIAGQYHQFVNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-3-9(11(13)14)15-10-6-7(2)4-5-8(10)12/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-5-methylphenoxy)butanoyl chloride?
2-(2-chloro-5-methylphenoxy)butanoyl chloride has a molecular weight of 247.12 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)butanoyl chloride is sourced from PubChem (CID 46779580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).