chloro acetate;phenyl carbonochloridate

C9H8Cl2O4 — CID 87652464

IUPACchloro acetate;phenyl carbonochloridate
SMILESCC(=O)OCl.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C7H5ClO2.C2H3ClO2/c8-7(9)10-6-4-2-1-3-5-6;1-2(4)5-3/h1-5H;1H3
InChIKeyIAYTVZJGYZUGEL-UHFFFAOYSA-N
MW251.06 g/mol
LogP3.13
Rot. Bonds1

About chloro acetate;phenyl carbonochloridate

chloro acetate;phenyl carbonochloridate (PubChem CID 87652464) has the molecular formula C9H8Cl2O4 and a molecular weight of 251.06 g/mol. Its IUPAC name is chloro acetate;phenyl carbonochloridate.

Molecular Properties

Compound Namechloro acetate;phenyl carbonochloridate
PubChem CID87652464
Molecular FormulaC9H8Cl2O4
Molecular Weight251.06 g/mol
Exact Mass249.98
IUPAC Namechloro acetate;phenyl carbonochloridate
SMILESCC(=O)OCl.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C7H5ClO2.C2H3ClO2/c8-7(9)10-6-4-2-1-3-5-6;1-2(4)5-3/h1-5H;1H3
InChIKeyIAYTVZJGYZUGEL-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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phenyl acetate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of chloro acetate;phenyl carbonochloridate?
The IUPAC name of chloro acetate;phenyl carbonochloridate (CID 87652464) is chloro acetate;phenyl carbonochloridate.
What is the SMILES notation for chloro acetate;phenyl carbonochloridate?
The canonical SMILES for chloro acetate;phenyl carbonochloridate is CC(=O)OCl.O=C(Cl)Oc1ccccc1.
What is the InChIKey of chloro acetate;phenyl carbonochloridate?
The InChIKey is IAYTVZJGYZUGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C2H3ClO2/c8-7(9)10-6-4-2-1-3-5-6;1-2(4)5-3/h1-5H;1H3.
What are the key properties of chloro acetate;phenyl carbonochloridate?
chloro acetate;phenyl carbonochloridate has a molecular weight of 251.06 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro acetate;phenyl carbonochloridate is sourced from PubChem (CID 87652464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).