phenyl 1,2,2-trichloroethyl carbonate

C9H7Cl3O3 — CID 175415012

IUPACphenyl 1,2,2-trichloroethyl carbonate
SMILESO=C(Oc1ccccc1)OC(Cl)C(Cl)Cl
InChIInChI=1S/C9H7Cl3O3/c10-7(11)8(12)15-9(13)14-6-4-2-1-3-5-6/h1-5,7-8H
InChIKeyMMQRBILHWPUTEV-UHFFFAOYSA-N
MW269.51 g/mol
LogP3.57
Rot. Bonds3

About phenyl 1,2,2-trichloroethyl carbonate

phenyl 1,2,2-trichloroethyl carbonate (PubChem CID 175415012) has the molecular formula C9H7Cl3O3 and a molecular weight of 269.51 g/mol. Its IUPAC name is phenyl 1,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Namephenyl 1,2,2-trichloroethyl carbonate
PubChem CID175415012
Molecular FormulaC9H7Cl3O3
Molecular Weight269.51 g/mol
Exact Mass267.95
IUPAC Namephenyl 1,2,2-trichloroethyl carbonate
SMILESO=C(Oc1ccccc1)OC(Cl)C(Cl)Cl
InChIInChI=1S/C9H7Cl3O3/c10-7(11)8(12)15-9(13)14-6-4-2-1-3-5-6/h1-5,7-8H
InChIKeyMMQRBILHWPUTEV-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.51
LogP ≤ 53.57
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

phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124
1,2,2-trichloroethyl benzoate
CID 67853900
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
[(2S)-1-amino-3-chloropropan-2-yl] phenyl carbonate
CID 89478690
(2-hydroxy-1,2-diphenylethyl) phenyl carbonate
CID 139623038
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
phenyl 2-bromo-2-chloroacetate
CID 174609883
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
diphenyl carbonate;phenyl acetate
CID 90936233

Frequently Asked Questions

What is the IUPAC name of phenyl 1,2,2-trichloroethyl carbonate?
The IUPAC name of phenyl 1,2,2-trichloroethyl carbonate (CID 175415012) is phenyl 1,2,2-trichloroethyl carbonate.
What is the SMILES notation for phenyl 1,2,2-trichloroethyl carbonate?
The canonical SMILES for phenyl 1,2,2-trichloroethyl carbonate is O=C(Oc1ccccc1)OC(Cl)C(Cl)Cl.
What is the InChIKey of phenyl 1,2,2-trichloroethyl carbonate?
The InChIKey is MMQRBILHWPUTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O3/c10-7(11)8(12)15-9(13)14-6-4-2-1-3-5-6/h1-5,7-8H.
What are the key properties of phenyl 1,2,2-trichloroethyl carbonate?
phenyl 1,2,2-trichloroethyl carbonate has a molecular weight of 269.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,2,2-trichloroethyl carbonate is sourced from PubChem (CID 175415012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).