4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane

C12H13Br2ClO2 — CID 107745321

IUPAC4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane
SMILESClCc1cc(Br)c(OC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H13Br2ClO2/c13-10-5-8(7-15)6-11(14)12(10)17-9-1-3-16-4-2-9/h5-6,9H,1-4,7H2
InChIKeyHDABKBOJVPGDLQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.51
Rot. Bonds3

About 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane

4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane (PubChem CID 107745321) has the molecular formula C12H13Br2ClO2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane.

Molecular Properties

Compound Name4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane
PubChem CID107745321
Molecular FormulaC12H13Br2ClO2
Molecular Weight384.50 g/mol
Exact Mass381.90
IUPAC Name4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane
SMILESClCc1cc(Br)c(OC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H13Br2ClO2/c13-10-5-8(7-15)6-11(14)12(10)17-9-1-3-16-4-2-9/h5-6,9H,1-4,7H2
InChIKeyHDABKBOJVPGDLQ-UHFFFAOYSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.51
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

2,6-Dibromo-4-methylanisole
CID 103932
Oxirane, 2-[(2,6-dibromo-4-methylphenoxy)methyl]-
CID 62759
2-Bromo-4-(chloromethyl)-1-methoxybenzene
CID 7130774
1,3-Dibromo-2-(2,3-dibromopropoxy)-5-methylbenzene
CID 3018742
2-Bromo-4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)benzene
CID 63052156
4-[(3-Bromophenyl)methoxy]-1-(chloromethyl)-2-fluorobenzene
CID 155677506
1,3-Dibromo-2-(3-bromopropoxy)-5-methylbenzene
CID 4351196
2,4-Dibromo-1-(3-chloro-1-phenylpropoxy)benzene
CID 85781277
1-(2-Bromophenoxy)-4-(chloromethyl)-2-fluorobenzene
CID 28946573
2-Bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 28946986
1-(2-Bromo-4-methylphenoxy)-4-(chloromethyl)-2-fluorobenzene
CID 28947290
4-Bromo-2-[[4-(chloromethyl)phenoxy]methyl]-1-fluorobenzene
CID 29039111

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane?
The IUPAC name of 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane (CID 107745321) is 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane.
What is the SMILES notation for 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane?
The canonical SMILES for 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane is ClCc1cc(Br)c(OC2CCOCC2)c(Br)c1.
What is the InChIKey of 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane?
The InChIKey is HDABKBOJVPGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClO2/c13-10-5-8(7-15)6-11(14)12(10)17-9-1-3-16-4-2-9/h5-6,9H,1-4,7H2.
What are the key properties of 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane?
4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane has a molecular weight of 384.50 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dibromo-4-(chloromethyl)phenoxy]oxane is sourced from PubChem (CID 107745321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).