2-O-chloro 1-O-phenyl oxalate

C8H5ClO4 — CID 54251565

IUPAC2-O-chloro 1-O-phenyl oxalate
SMILESO=C(OCl)C(=O)Oc1ccccc1
InChIInChI=1S/C8H5ClO4/c9-13-8(11)7(10)12-6-4-2-1-3-5-6/h1-5H
InChIKeyQXCMGPBUKIMFQM-UHFFFAOYSA-N
MW200.58 g/mol
LogP1.29
Rot. Bonds1

About 2-O-chloro 1-O-phenyl oxalate

2-O-chloro 1-O-phenyl oxalate (PubChem CID 54251565) has the molecular formula C8H5ClO4 and a molecular weight of 200.58 g/mol. Its IUPAC name is 2-O-chloro 1-O-phenyl oxalate.

Molecular Properties

Compound Name2-O-chloro 1-O-phenyl oxalate
PubChem CID54251565
Molecular FormulaC8H5ClO4
Molecular Weight200.58 g/mol
Exact Mass199.99
IUPAC Name2-O-chloro 1-O-phenyl oxalate
SMILESO=C(OCl)C(=O)Oc1ccccc1
InChIInChI=1S/C8H5ClO4/c9-13-8(11)7(10)12-6-4-2-1-3-5-6/h1-5H
InChIKeyQXCMGPBUKIMFQM-UHFFFAOYSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.58
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
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CID 172788123
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Frequently Asked Questions

What is the IUPAC name of 2-O-chloro 1-O-phenyl oxalate?
The IUPAC name of 2-O-chloro 1-O-phenyl oxalate (CID 54251565) is 2-O-chloro 1-O-phenyl oxalate.
What is the SMILES notation for 2-O-chloro 1-O-phenyl oxalate?
The canonical SMILES for 2-O-chloro 1-O-phenyl oxalate is O=C(OCl)C(=O)Oc1ccccc1.
What is the InChIKey of 2-O-chloro 1-O-phenyl oxalate?
The InChIKey is QXCMGPBUKIMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO4/c9-13-8(11)7(10)12-6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-O-chloro 1-O-phenyl oxalate?
2-O-chloro 1-O-phenyl oxalate has a molecular weight of 200.58 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-chloro 1-O-phenyl oxalate is sourced from PubChem (CID 54251565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).