1,2,2-trichloroethyl 2-chloroacetate

C4H4Cl4O2 — CID 87348134

IUPAC1,2,2-trichloroethyl 2-chloroacetate
SMILESO=C(CCl)OC(Cl)C(Cl)Cl
InChIInChI=1S/C4H4Cl4O2/c5-1-2(9)10-4(8)3(6)7/h3-4H,1H2
InChIKeyXXFMQYXHBAFUAR-UHFFFAOYSA-N
MW225.89 g/mol
LogP2.14
Rot. Bonds3

About 1,2,2-trichloroethyl 2-chloroacetate

1,2,2-trichloroethyl 2-chloroacetate (PubChem CID 87348134) has the molecular formula C4H4Cl4O2 and a molecular weight of 225.89 g/mol. Its IUPAC name is 1,2,2-trichloroethyl 2-chloroacetate.

Molecular Properties

Compound Name1,2,2-trichloroethyl 2-chloroacetate
PubChem CID87348134
Molecular FormulaC4H4Cl4O2
Molecular Weight225.89 g/mol
Exact Mass223.90
IUPAC Name1,2,2-trichloroethyl 2-chloroacetate
SMILESO=C(CCl)OC(Cl)C(Cl)Cl
InChIInChI=1S/C4H4Cl4O2/c5-1-2(9)10-4(8)3(6)7/h3-4H,1H2
InChIKeyXXFMQYXHBAFUAR-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.89
LogP ≤ 52.14
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

1,2,2-trichloroethoxymethanethioic S-acid
CID 175011272
(2-chloroacetyl) 2-chloroacetate
CID 10946
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate
CID 174897550
[(2R)-1-chloro-3,3-dimethylbutan-2-yl] 2-chloroacetate
CID 10976792
1-(2-ethoxyethoxy)ethyl 2-chloroacetate
CID 22156367
1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
CID 172729134
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
propyl 4-bromo-3-(2-chloroacetyl)oxybutanoate
CID 139957282
[(1R,2S)-1-chloro-1-diethoxyphosphorylpropan-2-yl] 2-chloroacetate
CID 11426764
3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
CID 88779410

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethyl 2-chloroacetate?
The IUPAC name of 1,2,2-trichloroethyl 2-chloroacetate (CID 87348134) is 1,2,2-trichloroethyl 2-chloroacetate.
What is the SMILES notation for 1,2,2-trichloroethyl 2-chloroacetate?
The canonical SMILES for 1,2,2-trichloroethyl 2-chloroacetate is O=C(CCl)OC(Cl)C(Cl)Cl.
What is the InChIKey of 1,2,2-trichloroethyl 2-chloroacetate?
The InChIKey is XXFMQYXHBAFUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl4O2/c5-1-2(9)10-4(8)3(6)7/h3-4H,1H2.
What are the key properties of 1,2,2-trichloroethyl 2-chloroacetate?
1,2,2-trichloroethyl 2-chloroacetate has a molecular weight of 225.89 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethyl 2-chloroacetate is sourced from PubChem (CID 87348134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).