bis(trichloromethyl) carbonate;formic acid

C4H2Cl6O5 — CID 174468899

IUPACbis(trichloromethyl) carbonate;formic acid
SMILESO=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=CO
InChIInChI=1S/C3Cl6O3.CH2O2/c4-2(5,6)11-1(10)12-3(7,8)9;2-1-3/h;1H,(H,2,3)
InChIKeyMGCBPXMLOTTZDS-UHFFFAOYSA-N
MW342.77 g/mol
LogP3.50
Rot. Bonds

About bis(trichloromethyl) carbonate;formic acid

bis(trichloromethyl) carbonate;formic acid (PubChem CID 174468899) has the molecular formula C4H2Cl6O5 and a molecular weight of 342.77 g/mol. Its IUPAC name is bis(trichloromethyl) carbonate;formic acid.

Molecular Properties

Compound Namebis(trichloromethyl) carbonate;formic acid
PubChem CID174468899
Molecular FormulaC4H2Cl6O5
Molecular Weight342.77 g/mol
Exact Mass339.80
IUPAC Namebis(trichloromethyl) carbonate;formic acid
SMILESO=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=CO
InChIInChI=1S/C3Cl6O3.CH2O2/c4-2(5,6)11-1(10)12-3(7,8)9;2-1-3/h;1H,(H,2,3)
InChIKeyMGCBPXMLOTTZDS-UHFFFAOYSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;bis(trichloromethyl) carbonate
CID 129243665
bis(trichloromethyl) carbonate;2-propan-2-yloxypropane
CID 175047410
bis(trichloromethyl) carbonate;hexane
CID 175323267
bis(2-chloropropan-2-yl) carbonate
CID 88655151
trichloromethyl 2,2,2-triiodoethyl carbonate
CID 89347248
hydroxyformaldehyde
CID 11672690
formic acid;thiohypochlorous acid
CID 87822777
carbonic acid;formic acid
CID 87787770
formic acid;methylmercury
CID 161039463
formic acid;nickel
CID 57484767
chromium;formic acid
CID 102600824
formic acid;neodymium
CID 174714539

Frequently Asked Questions

What is the IUPAC name of bis(trichloromethyl) carbonate;formic acid?
The IUPAC name of bis(trichloromethyl) carbonate;formic acid (CID 174468899) is bis(trichloromethyl) carbonate;formic acid.
What is the SMILES notation for bis(trichloromethyl) carbonate;formic acid?
The canonical SMILES for bis(trichloromethyl) carbonate;formic acid is O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=CO.
What is the InChIKey of bis(trichloromethyl) carbonate;formic acid?
The InChIKey is MGCBPXMLOTTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Cl6O3.CH2O2/c4-2(5,6)11-1(10)12-3(7,8)9;2-1-3/h;1H,(H,2,3).
What are the key properties of bis(trichloromethyl) carbonate;formic acid?
bis(trichloromethyl) carbonate;formic acid has a molecular weight of 342.77 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trichloromethyl) carbonate;formic acid is sourced from PubChem (CID 174468899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).