4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene

C13H9BrCl2O — CID 43365197

IUPAC4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
SMILESClCc1ccc(Br)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9BrCl2O/c14-10-5-4-9(8-15)13(6-10)17-12-3-1-2-11(16)7-12/h1-7H,8H2
InChIKeyQLYMIEGORVDDDZ-UHFFFAOYSA-N
MW332.02 g/mol
LogP5.63
Rot. Bonds3

About 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene

4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene (PubChem CID 43365197) has the molecular formula C13H9BrCl2O and a molecular weight of 332.02 g/mol. Its IUPAC name is 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
PubChem CID43365197
Molecular FormulaC13H9BrCl2O
Molecular Weight332.02 g/mol
Exact Mass329.92
IUPAC Name4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
SMILESClCc1ccc(Br)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9BrCl2O/c14-10-5-4-9(8-15)13(6-10)17-12-3-1-2-11(16)7-12/h1-7H,8H2
InChIKeyQLYMIEGORVDDDZ-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.02
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(chloromethyl)-2-(4-chlorophenoxy)benzene
CID 43174130
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283242
[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methanamine
CID 43622057
7-[5-bromo-2-(chloromethyl)phenoxy]quinoline
CID 107314156
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanol
CID 82970527
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanamine
CID 82975717
4-bromo-1-(chloromethyl)-2-(2-ethylphenoxy)benzene
CID 43365212
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
1,3-bis[2-(chloromethyl)phenoxy]benzene
CID 19038526
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N'-[2-(2-bromophenyl)-2-hydroxyethyl]-N,N'-dimethyloxamide
CID 166352714
4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
CID 63566959
1-[4-bromo-2-(3-ethoxyphenoxy)phenyl]-N-methylmethanamine
CID 62336542

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene?
The IUPAC name of 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene (CID 43365197) is 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene.
What is the SMILES notation for 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene?
The canonical SMILES for 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene is ClCc1ccc(Br)cc1Oc1cccc(Cl)c1.
What is the InChIKey of 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene?
The InChIKey is QLYMIEGORVDDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2O/c14-10-5-4-9(8-15)13(6-10)17-12-3-1-2-11(16)7-12/h1-7H,8H2.
What are the key properties of 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene?
4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene has a molecular weight of 332.02 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene is sourced from PubChem (CID 43365197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).