1,2,2-trichloroethyl benzoate

C9H7Cl3O2 — CID 67853900

IUPAC1,2,2-trichloroethyl benzoate
SMILESO=C(OC(Cl)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C9H7Cl3O2/c10-7(11)8(12)14-9(13)6-4-2-1-3-5-6/h1-5,7-8H
InChIKeyJSLILNAZRFFHDS-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.21
Rot. Bonds3

About 1,2,2-trichloroethyl benzoate

1,2,2-trichloroethyl benzoate (PubChem CID 67853900) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is 1,2,2-trichloroethyl benzoate.

Molecular Properties

Compound Name1,2,2-trichloroethyl benzoate
PubChem CID67853900
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Name1,2,2-trichloroethyl benzoate
SMILESO=C(OC(Cl)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C9H7Cl3O2/c10-7(11)8(12)14-9(13)6-4-2-1-3-5-6/h1-5,7-8H
InChIKeyJSLILNAZRFFHDS-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.51
LogP ≤ 53.21
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

2-benzoyloxy-2-chloroacetic acid
CID 173354746
[chloro(cyano)methyl] benzoate
CID 152540705
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[hydroxy(phenyl)methyl] benzoate
CID 22715526
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
1-phenylethyl benzoate
CID 174857426
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
argon;benzoyl benzenecarboperoxoate
CID 161437596

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethyl benzoate?
The IUPAC name of 1,2,2-trichloroethyl benzoate (CID 67853900) is 1,2,2-trichloroethyl benzoate.
What is the SMILES notation for 1,2,2-trichloroethyl benzoate?
The canonical SMILES for 1,2,2-trichloroethyl benzoate is O=C(OC(Cl)C(Cl)Cl)c1ccccc1.
What is the InChIKey of 1,2,2-trichloroethyl benzoate?
The InChIKey is JSLILNAZRFFHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c10-7(11)8(12)14-9(13)6-4-2-1-3-5-6/h1-5,7-8H.
What are the key properties of 1,2,2-trichloroethyl benzoate?
1,2,2-trichloroethyl benzoate has a molecular weight of 253.51 g/mol, XLogP of 3.21, 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 benzoate is sourced from PubChem (CID 67853900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).