2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene

C13H8BrCl3 — CID 63437551

IUPAC2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene
SMILESClc1ccc(C(Br)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C13H8BrCl3/c14-13(8-1-3-9(15)4-2-8)11-7-10(16)5-6-12(11)17/h1-7,13H
InChIKeyJWTQFAWJDRDRIP-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.13
Rot. Bonds2

About 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene

2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene (PubChem CID 63437551) has the molecular formula C13H8BrCl3 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene
PubChem CID63437551
Molecular FormulaC13H8BrCl3
Molecular Weight350.47 g/mol
Exact Mass347.89
IUPAC Name2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene
SMILESClc1ccc(C(Br)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C13H8BrCl3/c14-13(8-1-3-9(15)4-2-8)11-7-10(16)5-6-12(11)17/h1-7,13H
InChIKeyJWTQFAWJDRDRIP-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene (CID 63437551) is 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene is Clc1ccc(C(Br)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene?
The InChIKey is JWTQFAWJDRDRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl3/c14-13(8-1-3-9(15)4-2-8)11-7-10(16)5-6-12(11)17/h1-7,13H.
What are the key properties of 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene?
2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene has a molecular weight of 350.47 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-chlorophenyl)methyl]-1,4-dichlorobenzene is sourced from PubChem (CID 63437551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).