methyl benzoate;trichloromethyl carbonochloridate

C10H8Cl4O4 — CID 175918966

IUPACmethyl benzoate;trichloromethyl carbonochloridate
SMILESCOC(=O)c1ccccc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C8H8O2.C2Cl4O2/c1-10-8(9)7-5-3-2-4-6-7;3-1(7)8-2(4,5)6/h2-6H,1H3;
InChIKeyILFHCCDIXFESRO-UHFFFAOYSA-N
MW333.98 g/mol
LogP4.16
Rot. Bonds1

About methyl benzoate;trichloromethyl carbonochloridate

methyl benzoate;trichloromethyl carbonochloridate (PubChem CID 175918966) has the molecular formula C10H8Cl4O4 and a molecular weight of 333.98 g/mol. Its IUPAC name is methyl benzoate;trichloromethyl carbonochloridate.

Molecular Properties

Compound Namemethyl benzoate;trichloromethyl carbonochloridate
PubChem CID175918966
Molecular FormulaC10H8Cl4O4
Molecular Weight333.98 g/mol
Exact Mass331.92
IUPAC Namemethyl benzoate;trichloromethyl carbonochloridate
SMILESCOC(=O)c1ccccc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C8H8O2.C2Cl4O2/c1-10-8(9)7-5-3-2-4-6-7;3-1(7)8-2(4,5)6/h2-6H,1H3;
InChIKeyILFHCCDIXFESRO-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.98
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-[(Z)-1-(4-methoxycarbonylphenyl)-1-phenylprop-1-en-2-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl benzoate;trichloromethyl carbonochloridate?
The IUPAC name of methyl benzoate;trichloromethyl carbonochloridate (CID 175918966) is methyl benzoate;trichloromethyl carbonochloridate.
What is the SMILES notation for methyl benzoate;trichloromethyl carbonochloridate?
The canonical SMILES for methyl benzoate;trichloromethyl carbonochloridate is COC(=O)c1ccccc1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of methyl benzoate;trichloromethyl carbonochloridate?
The InChIKey is ILFHCCDIXFESRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2Cl4O2/c1-10-8(9)7-5-3-2-4-6-7;3-1(7)8-2(4,5)6/h2-6H,1H3;.
What are the key properties of methyl benzoate;trichloromethyl carbonochloridate?
methyl benzoate;trichloromethyl carbonochloridate has a molecular weight of 333.98 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;trichloromethyl carbonochloridate is sourced from PubChem (CID 175918966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).