chloroform;ethyl acetate

C6H10Cl6O2 — CID 22063688

IUPACchloroform;ethyl acetate
SMILESCCOC(C)=O.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C4H8O2.2CHCl3/c1-3-6-4(2)5;2*2-1(3)4/h3H2,1-2H3;2*1H
InChIKeySRMLIBBIJPIPTQ-UHFFFAOYSA-N
MW326.86 g/mol
LogP4.54
Rot. Bonds1

About chloroform;ethyl acetate

chloroform;ethyl acetate (PubChem CID 22063688) has the molecular formula C6H10Cl6O2 and a molecular weight of 326.86 g/mol. Its IUPAC name is chloroform;ethyl acetate.

Molecular Properties

Compound Namechloroform;ethyl acetate
PubChem CID22063688
Molecular FormulaC6H10Cl6O2
Molecular Weight326.86 g/mol
Exact Mass323.88
IUPAC Namechloroform;ethyl acetate
SMILESCCOC(C)=O.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C4H8O2.2CHCl3/c1-3-6-4(2)5;2*2-1(3)4/h3H2,1-2H3;2*1H
InChIKeySRMLIBBIJPIPTQ-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloroform;ethyl acetate
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CID 22238075
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CID 87186921
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CID 172996515
(dichloromethane);ethyl acetate
CID 173005314
CID 157409555
CID 157409555

Frequently Asked Questions

What is the IUPAC name of chloroform;ethyl acetate?
The IUPAC name of chloroform;ethyl acetate (CID 22063688) is chloroform;ethyl acetate.
What is the SMILES notation for chloroform;ethyl acetate?
The canonical SMILES for chloroform;ethyl acetate is CCOC(C)=O.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;ethyl acetate?
The InChIKey is SRMLIBBIJPIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2CHCl3/c1-3-6-4(2)5;2*2-1(3)4/h3H2,1-2H3;2*1H.
What are the key properties of chloroform;ethyl acetate?
chloroform;ethyl acetate has a molecular weight of 326.86 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;ethyl acetate is sourced from PubChem (CID 22063688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).