1-(6-bromohexoxy)-2-(chloromethoxy)benzene

C13H18BrClO2 — CID 54415584

IUPAC1-(6-bromohexoxy)-2-(chloromethoxy)benzene
SMILESClCOc1ccccc1OCCCCCCBr
InChIInChI=1S/C13H18BrClO2/c14-9-5-1-2-6-10-16-12-7-3-4-8-13(12)17-11-15/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyVXDZPCVNSRNQKP-UHFFFAOYSA-N
MW321.64 g/mol
LogP4.60
Rot. Bonds9

About 1-(6-bromohexoxy)-2-(chloromethoxy)benzene

1-(6-bromohexoxy)-2-(chloromethoxy)benzene (PubChem CID 54415584) has the molecular formula C13H18BrClO2 and a molecular weight of 321.64 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-2-(chloromethoxy)benzene.

Molecular Properties

Compound Name1-(6-bromohexoxy)-2-(chloromethoxy)benzene
PubChem CID54415584
Molecular FormulaC13H18BrClO2
Molecular Weight321.64 g/mol
Exact Mass320.02
IUPAC Name1-(6-bromohexoxy)-2-(chloromethoxy)benzene
SMILESClCOc1ccccc1OCCCCCCBr
InChIInChI=1S/C13H18BrClO2/c14-9-5-1-2-6-10-16-12-7-3-4-8-13(12)17-11-15/h3-4,7-8H,1-2,5-6,9-11H2
InChIKeyVXDZPCVNSRNQKP-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromopentoxy)phenol
CID 13197601
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
2-(12-bromododecoxy)phenolate
CID 100985247
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
2-(5-chloropentoxy)benzonitrile
CID 43348424
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
3-(6-bromohexoxy)-2-methylpyridine
CID 145360692
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-2-(chloromethoxy)benzene?
The IUPAC name of 1-(6-bromohexoxy)-2-(chloromethoxy)benzene (CID 54415584) is 1-(6-bromohexoxy)-2-(chloromethoxy)benzene.
What is the SMILES notation for 1-(6-bromohexoxy)-2-(chloromethoxy)benzene?
The canonical SMILES for 1-(6-bromohexoxy)-2-(chloromethoxy)benzene is ClCOc1ccccc1OCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxy)-2-(chloromethoxy)benzene?
The InChIKey is VXDZPCVNSRNQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO2/c14-9-5-1-2-6-10-16-12-7-3-4-8-13(12)17-11-15/h3-4,7-8H,1-2,5-6,9-11H2.
What are the key properties of 1-(6-bromohexoxy)-2-(chloromethoxy)benzene?
1-(6-bromohexoxy)-2-(chloromethoxy)benzene has a molecular weight of 321.64 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-2-(chloromethoxy)benzene is sourced from PubChem (CID 54415584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).