2-chloroethynyl acetate

C4H3ClO2 — CID 88744628

IUPAC2-chloroethynyl acetate
SMILESCC(=O)OC#CCl
InChIInChI=1S/C4H3ClO2/c1-4(6)7-3-2-5/h1H3
InChIKeyFCUVXXABCWGWJQ-UHFFFAOYSA-N
MW118.52 g/mol
LogP0.71
Rot. Bonds

About 2-chloroethynyl acetate

2-chloroethynyl acetate (PubChem CID 88744628) has the molecular formula C4H3ClO2 and a molecular weight of 118.52 g/mol. Its IUPAC name is 2-chloroethynyl acetate.

Molecular Properties

Compound Name2-chloroethynyl acetate
PubChem CID88744628
Molecular FormulaC4H3ClO2
Molecular Weight118.52 g/mol
Exact Mass117.98
IUPAC Name2-chloroethynyl acetate
SMILESCC(=O)OC#CCl
InChIInChI=1S/C4H3ClO2/c1-4(6)7-3-2-5/h1H3
InChIKeyFCUVXXABCWGWJQ-UHFFFAOYSA-N
XLogP0.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.52
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloropalladium(1+);propan-2-one
CID 11298563
cyclohexane;ethynyl acetate
CID 67830514
(1,1,2-trichloro-2-oxoethyl) acetate
CID 20560520
[acetyloxy-(chloromethyl)-methylsilyl] acetate
CID 14272046
2-(4-chlorosulfonylphenoxy)ethynyl acetate
CID 143157060
chloro acetate;yttrium
CID 174640124
CID 172779404
CID 172779404
1,4-dichlorobut-3-yn-2-yl acetate
CID 14568696
methyl acetate;ruthenium
CID 160799101
triacetyloxy(hydroxy)phosphanium
CID 177255462
magnesium bis(triacetyloxyboranuide)
CID 161352843
disodium bis(triacetyloxyboranuide)
CID 158744118

Frequently Asked Questions

What is the IUPAC name of 2-chloroethynyl acetate?
The IUPAC name of 2-chloroethynyl acetate (CID 88744628) is 2-chloroethynyl acetate.
What is the SMILES notation for 2-chloroethynyl acetate?
The canonical SMILES for 2-chloroethynyl acetate is CC(=O)OC#CCl.
What is the InChIKey of 2-chloroethynyl acetate?
The InChIKey is FCUVXXABCWGWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClO2/c1-4(6)7-3-2-5/h1H3.
What are the key properties of 2-chloroethynyl acetate?
2-chloroethynyl acetate has a molecular weight of 118.52 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethynyl acetate is sourced from PubChem (CID 88744628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).