1,3-bis(2-chloroethoxy)-5-methylbenzene

C11H14Cl2O2 — CID 86221036

IUPAC1,3-bis(2-chloroethoxy)-5-methylbenzene
SMILESCc1cc(OCCCl)cc(OCCCl)c1
InChIInChI=1S/C11H14Cl2O2/c1-9-6-10(14-4-2-12)8-11(7-9)15-5-3-13/h6-8H,2-5H2,1H3
InChIKeyZLKNWEJMZGUHAZ-UHFFFAOYSA-N
MW249.14 g/mol
LogP3.23
Rot. Bonds6

About 1,3-bis(2-chloroethoxy)-5-methylbenzene

1,3-bis(2-chloroethoxy)-5-methylbenzene (PubChem CID 86221036) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 1,3-bis(2-chloroethoxy)-5-methylbenzene.

Molecular Properties

Compound Name1,3-bis(2-chloroethoxy)-5-methylbenzene
PubChem CID86221036
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name1,3-bis(2-chloroethoxy)-5-methylbenzene
SMILESCc1cc(OCCCl)cc(OCCCl)c1
InChIInChI=1S/C11H14Cl2O2/c1-9-6-10(14-4-2-12)8-11(7-9)15-5-3-13/h6-8H,2-5H2,1H3
InChIKeyZLKNWEJMZGUHAZ-UHFFFAOYSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.23
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

1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
N-methyl-2-[3-methyl-5-[2-(methylamino)ethoxy]phenoxy]ethanamine
CID 123710934
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
2-(3-methoxy-5-methylphenoxy)ethanol
CID 59177464
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
CID 102453718
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1-(3-ethoxypropoxy)-3,5-dimethylbenzene
CID 65202414
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloroethoxy)-5-methylbenzene?
The IUPAC name of 1,3-bis(2-chloroethoxy)-5-methylbenzene (CID 86221036) is 1,3-bis(2-chloroethoxy)-5-methylbenzene.
What is the SMILES notation for 1,3-bis(2-chloroethoxy)-5-methylbenzene?
The canonical SMILES for 1,3-bis(2-chloroethoxy)-5-methylbenzene is Cc1cc(OCCCl)cc(OCCCl)c1.
What is the InChIKey of 1,3-bis(2-chloroethoxy)-5-methylbenzene?
The InChIKey is ZLKNWEJMZGUHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c1-9-6-10(14-4-2-12)8-11(7-9)15-5-3-13/h6-8H,2-5H2,1H3.
What are the key properties of 1,3-bis(2-chloroethoxy)-5-methylbenzene?
1,3-bis(2-chloroethoxy)-5-methylbenzene has a molecular weight of 249.14 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloroethoxy)-5-methylbenzene is sourced from PubChem (CID 86221036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).