(3-chlorophenyl) 2,2,2-trichloroethyl carbonate

C9H6Cl4O3 — CID 91713201

IUPAC(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
SMILESO=C(OCC(Cl)(Cl)Cl)Oc1cccc(Cl)c1
InChIInChI=1S/C9H6Cl4O3/c10-6-2-1-3-7(4-6)16-8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKeyIAHUETVUYWWNDF-UHFFFAOYSA-N
MW303.96 g/mol
LogP4.23
Rot. Bonds2

About (3-chlorophenyl) 2,2,2-trichloroethyl carbonate

(3-chlorophenyl) 2,2,2-trichloroethyl carbonate (PubChem CID 91713201) has the molecular formula C9H6Cl4O3 and a molecular weight of 303.96 g/mol. Its IUPAC name is (3-chlorophenyl) 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
PubChem CID91713201
Molecular FormulaC9H6Cl4O3
Molecular Weight303.96 g/mol
Exact Mass301.91
IUPAC Name(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
SMILESO=C(OCC(Cl)(Cl)Cl)Oc1cccc(Cl)c1
InChIInChI=1S/C9H6Cl4O3/c10-6-2-1-3-7(4-6)16-8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKeyIAHUETVUYWWNDF-UHFFFAOYSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) propyl carbonate
CID 91713194
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate
CID 155005576
2-(3-chloro-N-ethylanilino)ethyl (3-chlorophenyl) carbonate
CID 54060935
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(3-chlorophenyl) 5-hydroxypentanoate
CID 174546388
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 2-methylpentanoate
CID 78777176

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2,2,2-trichloroethyl carbonate?
The IUPAC name of (3-chlorophenyl) 2,2,2-trichloroethyl carbonate (CID 91713201) is (3-chlorophenyl) 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for (3-chlorophenyl) 2,2,2-trichloroethyl carbonate?
The canonical SMILES for (3-chlorophenyl) 2,2,2-trichloroethyl carbonate is O=C(OCC(Cl)(Cl)Cl)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 2,2,2-trichloroethyl carbonate?
The InChIKey is IAHUETVUYWWNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4O3/c10-6-2-1-3-7(4-6)16-8(14)15-5-9(11,12)13/h1-4H,5H2.
What are the key properties of (3-chlorophenyl) 2,2,2-trichloroethyl carbonate?
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate has a molecular weight of 303.96 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 91713201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).