bis(chloromethyl) carbonate;propan-2-ol

C6H12Cl2O4 — CID 174926864

IUPACbis(chloromethyl) carbonate;propan-2-ol
SMILESCC(C)O.O=C(OCCl)OCCl
InChIInChI=1S/C3H4Cl2O3.C3H8O/c4-1-7-3(6)8-2-5;1-3(2)4/h1-2H2;3-4H,1-2H3
InChIKeyBUHDJESOTVDWTC-UHFFFAOYSA-N
MW219.06 g/mol
LogP1.92
Rot. Bonds2

About bis(chloromethyl) carbonate;propan-2-ol

bis(chloromethyl) carbonate;propan-2-ol (PubChem CID 174926864) has the molecular formula C6H12Cl2O4 and a molecular weight of 219.06 g/mol. Its IUPAC name is bis(chloromethyl) carbonate;propan-2-ol.

Molecular Properties

Compound Namebis(chloromethyl) carbonate;propan-2-ol
PubChem CID174926864
Molecular FormulaC6H12Cl2O4
Molecular Weight219.06 g/mol
Exact Mass218.01
IUPAC Namebis(chloromethyl) carbonate;propan-2-ol
SMILESCC(C)O.O=C(OCCl)OCCl
InChIInChI=1S/C3H4Cl2O3.C3H8O/c4-1-7-3(6)8-2-5;1-3(2)4/h1-2H2;3-4H,1-2H3
InChIKeyBUHDJESOTVDWTC-UHFFFAOYSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.06
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(chloromethyl) carbonate;propan-2-ol?
The IUPAC name of bis(chloromethyl) carbonate;propan-2-ol (CID 174926864) is bis(chloromethyl) carbonate;propan-2-ol.
What is the SMILES notation for bis(chloromethyl) carbonate;propan-2-ol?
The canonical SMILES for bis(chloromethyl) carbonate;propan-2-ol is CC(C)O.O=C(OCCl)OCCl.
What is the InChIKey of bis(chloromethyl) carbonate;propan-2-ol?
The InChIKey is BUHDJESOTVDWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O3.C3H8O/c4-1-7-3(6)8-2-5;1-3(2)4/h1-2H2;3-4H,1-2H3.
What are the key properties of bis(chloromethyl) carbonate;propan-2-ol?
bis(chloromethyl) carbonate;propan-2-ol has a molecular weight of 219.06 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloromethyl) carbonate;propan-2-ol is sourced from PubChem (CID 174926864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).