ethyl 2-chloroacetate

C4H7ClO2 — CID 7751

IUPACethyl 2-chloroacetate
SMILESCCOC(=O)CCl
InChIInChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
InChIKeyVEUUMBGHMNQHGO-UHFFFAOYSA-N
MW122.55 g/mol
LogP0.79
Rot. Bonds2

About ethyl 2-chloroacetate

ethyl 2-chloroacetate (PubChem CID 7751) has the molecular formula C4H7ClO2 and a molecular weight of 122.55 g/mol. Its IUPAC name is ethyl 2-chloroacetate.

Molecular Properties

Compound Nameethyl 2-chloroacetate
PubChem CID7751
Molecular FormulaC4H7ClO2
Molecular Weight122.55 g/mol
Exact Mass122.01
IUPAC Nameethyl 2-chloroacetate
SMILESCCOC(=O)CCl
InChIInChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3
InChIKeyVEUUMBGHMNQHGO-UHFFFAOYSA-N
XLogP0.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.55
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
CID 134555767
ethyl 2-(2-chloroethylamino)acetate
CID 55302202
dichloromethane;ethyl 3-hydroxypropanoate
CID 22030839
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl propanoate;methane
CID 161360642
ethyl 2-aminoacetate
CID 45039361
alumane;ethyl propanoate
CID 174257559
ethyl 4-chloro-3-oxobutanoate;methanesulfonic acid
CID 172837114
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloroacetate?
The IUPAC name of ethyl 2-chloroacetate (CID 7751) is ethyl 2-chloroacetate.
What is the SMILES notation for ethyl 2-chloroacetate?
The canonical SMILES for ethyl 2-chloroacetate is CCOC(=O)CCl.
What is the InChIKey of ethyl 2-chloroacetate?
The InChIKey is VEUUMBGHMNQHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3.
What are the key properties of ethyl 2-chloroacetate?
ethyl 2-chloroacetate has a molecular weight of 122.55 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloroacetate is sourced from PubChem (CID 7751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).