1,1,2-trichloroethyl 2-chloroacetate

C4H4Cl4O2 — CID 87348132

IUPAC1,1,2-trichloroethyl 2-chloroacetate
SMILESO=C(CCl)OC(Cl)(Cl)CCl
InChIInChI=1S/C4H4Cl4O2/c5-1-3(9)10-4(7,8)2-6/h1-2H2
InChIKeyDQBOLASKAPUQKO-UHFFFAOYSA-N
MW225.89 g/mol
LogP2.14
Rot. Bonds3

About 1,1,2-trichloroethyl 2-chloroacetate

1,1,2-trichloroethyl 2-chloroacetate (PubChem CID 87348132) has the molecular formula C4H4Cl4O2 and a molecular weight of 225.89 g/mol. Its IUPAC name is 1,1,2-trichloroethyl 2-chloroacetate.

Molecular Properties

Compound Name1,1,2-trichloroethyl 2-chloroacetate
PubChem CID87348132
Molecular FormulaC4H4Cl4O2
Molecular Weight225.89 g/mol
Exact Mass223.90
IUPAC Name1,1,2-trichloroethyl 2-chloroacetate
SMILESO=C(CCl)OC(Cl)(Cl)CCl
InChIInChI=1S/C4H4Cl4O2/c5-1-3(9)10-4(7,8)2-6/h1-2H2
InChIKeyDQBOLASKAPUQKO-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-dichloropropan-2-yl 2-chloroacetate
CID 71346573
1,1,2-trichloroethyl N-methylcarbamate
CID 173025511
1,1,2-trichloroethyl 3-bromo-2-oxopropanoate
CID 88772297
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
(2-chloroacetyl) 2-chloroacetate
CID 10946
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
CID 119092788
(1-amino-2-hydroxybutan-2-yl) 2-chloroacetate
CID 139625549
chloro 2-chloroethaneperoxoate
CID 87091274
trimethylplumbyl 2-chloroacetate
CID 16683416
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl 2-chloroacetate?
The IUPAC name of 1,1,2-trichloroethyl 2-chloroacetate (CID 87348132) is 1,1,2-trichloroethyl 2-chloroacetate.
What is the SMILES notation for 1,1,2-trichloroethyl 2-chloroacetate?
The canonical SMILES for 1,1,2-trichloroethyl 2-chloroacetate is O=C(CCl)OC(Cl)(Cl)CCl.
What is the InChIKey of 1,1,2-trichloroethyl 2-chloroacetate?
The InChIKey is DQBOLASKAPUQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl4O2/c5-1-3(9)10-4(7,8)2-6/h1-2H2.
What are the key properties of 1,1,2-trichloroethyl 2-chloroacetate?
1,1,2-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 1,1,2-trichloroethyl 2-chloroacetate is sourced from PubChem (CID 87348132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).