2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene

C13H9BrCl2O — CID 28947286

IUPAC2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene
SMILESClCc1ccc(Oc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C13H9BrCl2O/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11/h1-7H,8H2
InChIKeySWXXCZSBSCBENT-UHFFFAOYSA-N
MW332.02 g/mol
LogP5.63
Rot. Bonds3

About 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene

2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene (PubChem CID 28947286) has the molecular formula C13H9BrCl2O and a molecular weight of 332.02 g/mol. Its IUPAC name is 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene
PubChem CID28947286
Molecular FormulaC13H9BrCl2O
Molecular Weight332.02 g/mol
Exact Mass329.92
IUPAC Name2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene
SMILESClCc1ccc(Oc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C13H9BrCl2O/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11/h1-7H,8H2
InChIKeySWXXCZSBSCBENT-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

N-[[4-(2-bromo-4-chlorophenoxy)phenyl]methyl]ethanamine
CID 43283476
[3-bromo-4-(2-bromo-4-chlorophenoxy)phenyl]methanol
CID 114062434
3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine
CID 159463440
2-bromo-4-chloro-1-[2-(chloromethyl)phenoxy]benzene
CID 28947283
1,2-bis[4-(chloromethyl)phenoxy]benzene
CID 54463677
2-chloro-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 55221605
2-bromo-4-(chloromethyl)-1-(2,5-difluorophenoxy)benzene
CID 114062638
[4-(2,4-dibromophenoxy)phenyl]methanol
CID 64720453
[4-(4-chloro-2-methylphenoxy)phenyl]methanol
CID 28946141
2,4-dibromo-1-[4-chloro-2-(chloromethyl)phenoxy]benzene
CID 114847129
1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
CID 63565881
4-chloro-2-(chloromethyl)-1-(4-fluorophenoxy)benzene
CID 114846972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene?
The IUPAC name of 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene (CID 28947286) is 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene.
What is the SMILES notation for 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene?
The canonical SMILES for 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene is ClCc1ccc(Oc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene?
The InChIKey is SWXXCZSBSCBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2O/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11/h1-7H,8H2.
What are the key properties of 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene?
2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]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 2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene is sourced from PubChem (CID 28947286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).